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7.3385
10.0496
3.0739
12.12
0.5369
4.8059
6.538
8.27
9.2406
8.27
9.136
12.301
5.672
4.8059
5.672
6.538
3.9399
7.404
3.9399
7.404
9.136
8.27
9.136
8.4974
10.2187
10.7187
8.7053
10.0021
7.5464
7.9622
9.6564
11.7132
6.8032
7.0111
4.5939
4.1953
5.2734
6.0705
6.75
7.1486
6.0705
5.2734
3.7278
3.3293
4.152
4.5505
6.8671
9.1685
7.7331
10.4709
3.0739
9.6921
10.539
10.3121
8.0911
9.848
10.2461
9.4648
6.2136
6.5504
12.9176
12.0489
1.0739
0
7.4965
6.7133
0.62
6.4383
5.2687
2.62
3.62
3.62
8.1145
6.62
5.12
8.1609
2.12
3.62
4.12
2.62
2.12
4.12
1.12
5.12
7.12
5.62
4.12
8.7836
8.3224
7.4564
9.7618
3.62
8.4746
10.4309
10.0708
7.3519
9.1438
10.1219
4.2026
3.5123
1.645
1.645
2.0374
2.7277
4.595
4.595
2.7026
2.0123
0.5374
1.2277
5.43
6.5008
6.93
8.8888
0
3.0831
3.31
4.1569
11.0374
9.4812
10.2624
10.6605
8.9522
10.5368
8.0961
8.7273
5.5787
5.5787
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
708
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0004400000000000000000000000001000000003C588000000000000001C000001E06100800000C0AE1DB26B3F097C81208A802277674008280296107B00998A03866D88A7822C1DBD1D42408689002D8C8E71080000E00000020000200100000004000040020000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-thiazole-5-carboxamide;hydrate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-2H-thiazole-5-carboxamide;hydrate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide;hydrate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide;hydrate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazino]-2-methyl-pyrimidin-4-yl]amino]-4-thiazoline-5-carboxamide;hydrate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H28ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)30-13-17(21(24)32)33-22(30)27-18-12-19(26-15(2)25-18)29-8-6-28(7-9-29)10-11-31;/h3-5,12-13,22,31H,6-11H2,1-2H3,(H2,24,32)(H,25,26,27);1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KBCJOSIKZAOPSA-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
507.181937
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H30ClN7O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
508.0367
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=CC=C1)Cl)N2C=C(SC2NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)C(=O)N.O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=CC=C1)Cl)N2C=C(SC2NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)C(=O)N.O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
137
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
507.181937
34
1
0
1
0
0
0
0
2
6