5291
1
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8
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6
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6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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37
21
9
10
13
11
12
14
21
22
55
23
29
59
29
30
29
33
35
37
11
38
39
12
40
41
42
43
44
45
15
46
47
48
49
50
16
17
18
51
19
52
20
53
20
54
21
24
26
24
25
56
27
28
27
57
58
60
61
62
31
32
34
35
33
63
64
36
65
66
37
67
68
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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19
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21
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68
7.1962
2.866
2.866
6.3301
8.0622
6.3301
7.1962
2.866
3.732
2
3.732
2
2.866
2.866
3.732
4.5981
3.732
5.4641
4.5981
5.4641
6.3301
7.1962
8.0622
7.1962
8.9282
8.0622
8.9282
9.7942
7.1962
5.4641
4.5981
5.4641
6.3301
4.5981
3.732
3.732
2.866
4.3426
3.9441
1.788
1.3894
3.9441
4.3426
1.3894
1.788
2.654
2.2554
2.246
2.866
3.486
4.5981
3.1951
6.001
4.5981
5.7932
6.6592
8.0622
9.4651
8.5991
10.1042
10.3312
9.4842
4.9272
6.3301
5.135
3.732
3.732
2.3291
-0.5
-3
-5
1
4
4
5.5
4
-3.5
-3.5
-4.5
-4.5
-2
-6
-1.5
-2
-0.5
-1.5
0
-0.5
0
1.5
3
2.5
2.5
1
1.5
3
4.5
4.5
4
5.5
6
3
4.5
2.5
3
-3.6077
-2.9174
-2.9174
-3.6077
-5.0826
-4.3923
-4.3923
-5.0826
-1.4174
-2.1077
-6
-6.62
-6
-2.62
-0.19
-1.81
0.62
1.31
2.81
0.38
1.19
4.31
2.4631
3.31
3.5369
5.81
6.62
2.69
5.12
1.88
2.69
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
8
8
15
15
16
17
18
19
22
22
23
23
25
26
30
31
31
32
34
36
29
30
29
33
35
37
16
17
18
19
20
20
24
26
24
25
27
27
32
34
35
33
36
37
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
706
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0000000000000000000000000000000000000003C78B102000000000001F400001E00100000000C08C19E043FD097C81000A803357774008280293502A009D8213864D88868F2C0DDD1942508689402C8C9A71888008E48000000040200009000000008040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[(4-methylpiperazino)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KTUFNOKKBVMGRW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
493.259009
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C29H31N7O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
493.60274
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
86.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
493.259009
37
0
0
0
0
0
0
0
1
6