210332
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2.866
4.5981
2.866
3.732
6.4103
2.866
4.5981
6.4103
3.732
3.732
2.866
2.866
2
2
4.5981
5.4641
3.732
2
3.732
2
2.866
5.4641
3.732
2.866
2
3.732
2
3.732
6.9939
3.732
2.4675
3.2646
4.3426
3.9441
1.3894
1.788
3.2646
2.4675
1.788
1.3894
5.135
1.788
1.3894
4.3426
3.9441
1.3894
1.788
3.9441
4.3426
6.6029
1.4631
4.269
2.3291
1.4631
4.269
7.6139
-5.5
3.5
-3.5
2
2.3047
0.5
0.5
0.6953
4
5
3.5
5.5
4
5
2.5
2
-4
-4
-5
-5
-2.5
1
1
-0.5
-2
-2
-1
-1
1.5
3.38
3.025
3.025
4.8923
5.5826
4.1077
3.4174
5.975
5.975
5.5826
4.8923
3.81
-3.4174
-4.1077
-4.1077
-3.4174
-4.8923
-5.5826
-5.5826
-4.8923
2.894
-2.31
-2.31
0.81
-0.69
-0.69
1.5
8
8
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8
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4
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
503
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0000000000000000000000000000001600000003C788100000000005801FC00001E00100000000828E1970635F0BFC99400A0012663640082802DB112A009D9A02874988A6822C0D9D1972408689002D8C8271000000000008000000000000001000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N6-cyclohexyl-N2-(4-morpholinophenyl)-7H-purine-2,6-diamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-7H-purine-2,6-diamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N6-cyclohexyl-N2-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
cyclohexyl-[2-(4-morpholinoanilino)-7H-purin-6-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ZFLJHSQHILSNCM-UHFFFAOYSA-N
Log P
XLogP3-AA
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
393.227709
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H27N7O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.48538
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
91
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.227709
29
0
0
0
0
0
0
0
1
15