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255
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8.5458
5.6103
5.9674
4.6783
5.2619
2.866
2
2.866
4.9889
5.9674
4.3211
6.2781
4.6318
3.732
3.732
4.6783
4.9889
2.866
2
6.2781
7.2566
5.6103
7.5673
5.9209
6.8994
5.403
6.5812
5.988
3.9385
3.7742
6.6607
6.825
4.0179
4.6112
4.9684
4.3751
1.4631
2.3291
3.403
7.6707
5.0036
5.5069
7.092
3.6966
-4.2347
1.3831
-1.3831
-0.5784
-1.5784
-0.0784
1.4216
-2.3336
-2.5398
-3.0779
-3.4904
-4.0284
-1.0784
-0.0784
0.2264
1.1769
0.4216
-1.0784
2.3336
2.5398
3.0779
3.4904
4.0284
4.2347
-1.8722
-2.4525
-1.9202
-2.59
-3.3699
-3.9783
-3.1983
-4.1158
-4.6481
1.7965
1.2642
-1.3884
1.7316
1.7316
2.0784
2.9501
4.4899
4.824
8
8
8
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8
8
8
8
8
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8
4
4
5
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6
7
7
14
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20
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5
14
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19
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
439
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
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
00000371E07BB0000400000000000000000000000001600000003C488000000000005801FC00001E02180000000C2EE19F2635B6DE481400A20326636404928C2B31A5A01DD8203E4E988E2E22C5FBDA87BC28EEC813C8E827A040000800000001000000000000000200000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3-chlorophenoxy)methyl]-1-tetrahydropyran-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3-chlorophenoxy)methyl]-1-(4-oxanyl)-4-pyrazolo[3,4-d]pyrimidinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3-chloranylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[3-[(3-chlorophenoxy)methyl]-1-tetrahydropyran-4-yl-pyrazolo[3,4-d]pyrimidin-4-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AUMDBEHGJRZSOO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
359.114903
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H18ClN5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
359.81012
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCC1N2C3=C(C(=N2)COC4=CC(=CC=C4)Cl)C(=NC=N3)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCC1N2C3=C(C(=N2)COC4=CC(=CC=C4)Cl)C(=NC=N3)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
88.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
359.114903
25
0
0
0
0
0
0
0
1
5