58450710
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
8
8
8
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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
2
2
3
4
4
4
5
5
5
6
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
21
22
22
22
23
24
25
25
26
26
27
28
28
29
29
31
31
32
32
33
12
13
14
15
30
9
10
11
18
23
52
19
22
53
23
27
30
61
62
12
36
37
13
34
35
14
38
39
42
43
40
41
44
45
16
17
20
46
21
47
20
21
24
25
48
49
26
50
51
24
54
27
30
28
29
55
31
56
32
57
33
58
33
59
60
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
10.3312
6.8671
3.403
8.5991
6.8671
5.135
5.135
2.5369
9.4651
8.5991
7.7331
10.3312
9.4651
7.7331
6.8671
7.7331
6.001
6.8671
5.135
7.7331
6.001
6.001
6.001
6.001
4.269
6.001
4.269
5.135
6.8671
3.403
5.135
6.8671
6.001
7.9885
8.3871
9.8637
9.0666
7.1225
7.521
9.0666
9.8637
10.9417
10.5432
8.3437
7.9451
8.27
5.4641
8.27
5.4641
6.2131
6.6116
7.404
4.5981
6.538
3.732
4.5981
7.404
4.5981
7.404
6.001
2
2.5369
-6.5
-3.5
3.5
-5.5
0.5
3.5
0.5
2
-5
-6.5
-5
-5.5
-7
-4
-2.5
-2
-2
-0.5
2.5
-1
-1
4
1
2
2
5
1
5.5
5.5
2.5
6.5
6.5
7
-6.3923
-7.0826
-4.525
-4.525
-4.8923
-5.5826
-7.475
-7.475
-5.6077
-4.9174
-4.1077
-3.4174
-2.31
-2.31
-0.69
-0.69
3.4174
4.1077
0.81
3.81
2.31
0.69
5.19
5.19
6.81
6.81
7.62
2.31
1.38
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
15
15
16
17
18
18
19
19
23
25
26
26
28
29
31
32
23
27
16
17
20
21
20
21
24
25
24
27
28
29
31
32
33
33
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
574
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000C0CE19A063DF693C81400A8023777740082882935222009D8A13E6CD88E267AC4FDDB873DA8ECD013D8E9E7B8C1000E00400000000000000080000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(benzylamino)-6-[4-(2-morpholinoethoxy)anilino]pyridine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[4-[2-(4-morpholinyl)ethoxy]anilino]-4-[(phenylmethyl)amino]-3-pyridinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(benzylamino)-6-[4-(2-morpholin-4-ylethoxy)anilino]pyridine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[4-(2-morpholin-4-ylethoxy)phenyl]amino]-4-[(phenylmethyl)amino]pyridine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(benzylamino)-6-[4-(2-morpholinoethoxy)anilino]nicotinamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H29N5O3/c26-25(31)22-18-28-24(16-23(22)27-17-19-4-2-1-3-5-19)29-20-6-8-21(9-7-20)33-15-12-30-10-13-32-14-11-30/h1-9,16,18H,10-15,17H2,(H2,26,31)(H2,27,28,29)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SVYRNPYMZLDTJR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
447.22704
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H29N5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
447.52946
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1CCOC2=CC=C(C=C2)NC3=NC=C(C(=C3)NCC4=CC=CC=C4)C(=O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1CCOC2=CC=C(C=C2)NC3=NC=C(C(=C3)NCC4=CC=CC=C4)C(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
447.22704
33
0
0
0
0
0
0
0
1
21