56460042
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
17
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
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
3
4
4
4
5
5
5
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
12
12
13
13
15
15
16
16
17
17
18
18
20
21
21
22
22
23
23
24
25
27
27
27
28
28
28
20
25
27
26
28
9
10
13
11
12
14
14
17
14
19
19
43
44
12
31
32
11
29
30
33
34
35
36
15
16
20
37
21
38
18
22
19
23
24
24
39
25
40
26
41
42
26
45
46
47
48
49
50
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
2
2
1
1
1
1
1
1
1
2
1
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
2.866
11.5923
11.5923
4.5981
6.3301
8.0622
7.1962
8.0622
4.5981
5.4641
6.3301
5.4641
3.732
7.1962
3.732
2.866
8.9282
8.9282
8.0622
2.866
2
9.8222
9.8222
2
10.7282
10.7282
11.5884
12.4602
5.8626
5.0656
3.9875
4.386
6.9407
6.5422
5.0656
5.8626
4.269
2.866
1.4631
9.815
9.815
1.4631
7.5252
8.5991
12.2084
11.5861
10.9685
12.7682
12.9984
12.1523
3.655
-0.3209
-2.3692
0.655
-0.345
-0.345
-1.845
-3.345
-0.345
1.155
0.655
-0.845
1.155
-0.845
2.155
0.655
-0.845
-1.845
-2.345
2.655
1.155
-0.3103
-2.3797
2.155
-0.8242
-1.8658
0.6791
-1.8725
1.63
1.63
-0.2373
-0.9276
0.5473
1.2376
-1.32
-1.32
2.465
0.035
0.845
0.3096
-2.9996
2.465
-3.655
-3.655
0.6815
1.2991
0.6768
-2.4106
-1.5646
-1.3344
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
13
13
15
16
17
17
18
18
20
21
22
23
25
14
17
14
19
15
16
20
21
18
22
19
23
24
24
25
26
26
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
507
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2633F6F7481400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102020240004080020404048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[2-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-quinazolin-4-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H22ClN5O2/c1-27-17-11-15-16(12-18(17)28-2)23-20(24-19(15)22)26-8-6-25(7-9-26)14-5-3-4-13(21)10-14/h3-5,10-12H,6-9H2,1-2H3,(H2,22,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QJFIGFZVFRNINE-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
399.146203
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H22ClN5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
399.87398
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)N)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)N)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
76.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
399.146203
28
0
0
0
0
0
0
0
1
3