52108965
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
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
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
2
3
3
3
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
10
10
11
11
13
14
15
15
16
16
17
18
18
18
19
19
19
20
20
21
21
22
22
23
23
24
25
25
25
26
26
26
27
27
28
29
29
29
14
29
7
8
11
9
10
12
12
13
13
18
19
12
17
9
32
33
10
30
31
36
37
34
35
14
16
15
20
17
22
21
38
23
26
39
40
25
41
42
24
43
24
44
27
45
28
46
47
48
49
50
51
52
53
28
54
55
56
57
58
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
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
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
4.5981
4.5981
6.3301
7.1962
8.0622
8.0622
5.4641
4.5981
6.3301
5.4641
3.732
7.1962
8.0622
3.732
8.9282
2.866
8.9282
7.1962
8.9282
2.866
2
9.8222
9.8222
2
8.9282
7.1962
10.7282
10.7282
4.5981
3.9875
4.386
5.8626
5.0656
5.0656
5.8626
6.9407
6.5422
2.866
6.9841
6.5856
9.5388
9.1403
2.866
1.4631
9.815
9.815
1.4631
8.3082
8.9282
9.5482
6.5762
7.1962
7.8162
11.2639
11.2639
5.2181
4.5981
3.9781
3.25
1.25
0.25
-1.25
-2.75
0.25
1.75
0.25
1.25
-0.25
1.75
-0.25
-1.75
2.75
-1.25
1.25
-0.25
-3.25
-3.25
3.25
1.75
-1.7847
0.2847
2.75
-4.25
-4.25
-1.2708
-0.2292
4.25
0.3577
-0.3326
2.225
2.225
-0.7249
-0.7249
1.1423
1.8326
0.63
-2.6674
-3.3577
-3.3577
-2.6674
3.87
1.44
-2.4046
0.9046
3.06
-4.25
-4.87
-4.25
-4.25
-4.87
-4.25
-1.5829
0.0829
4.25
4.87
4.25
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
6
6
11
11
13
14
15
15
16
17
20
21
22
23
27
12
13
12
17
14
16
15
20
17
22
21
23
24
24
27
28
28
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
494
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000042000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N,N-diethyl-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
diethyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H29N5O/c1-4-26(5-2)22-18-10-6-7-11-19(18)24-23(25-22)28-16-14-27(15-17-28)20-12-8-9-13-21(20)29-3/h6-13H,4-5,14-17H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MHWQBSAWDDJPRW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.237211
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H29N5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.50926
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
44.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
391.237211
29
0
0
0
0
0
0
0
1
1