9926791
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41
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8
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11
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24
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255
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4.5981
5.4641
8.0622
7.1962
9.8744
8.0622
2
7.1962
7.1962
6.3301
6.3301
5.4641
8.0622
8.0622
4.5981
8.9282
8.9282
3.732
8.9282
9.8744
7.1962
10.458
2.866
7.7331
7.7331
6.7287
5.9316
5.9316
6.7287
5.252
4.8535
8.3722
8.5991
7.7522
9.2382
9.4651
8.6182
4.1306
3.3335
10.067
10.067
6.6592
11.078
-0.303
1.197
0.697
-0.803
-2.1077
-2.303
0.197
1.197
2.197
2.697
0.697
2.197
2.697
-0.303
0.697
1.197
-0.803
1.197
-1.803
-0.4982
-1.803
-1.303
0.697
1.507
1.887
3.172
3.172
0.2221
0.2221
2.7796
2.0894
2.1601
3.007
3.234
0.6601
1.507
1.734
1.672
1.672
0.0911
-2.697
-2.113
-1.303
8
8
8
8
8
8
5
5
8
8
8
8
4
4
5
5
6
6
8
9
14
17
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20
14
21
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22
19
21
3
13
17
19
20
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
488
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0000000000000000000000000000001600000002C580000000000005801F800001E00100000000D28C19B043FB0DFC99000B80633777400828029B102A009D9A138649888E8C240C8C1140408481602C040201000000A00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl]-3-oxopropanenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxidanylidene-propanenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-keto-3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidino]propionitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UJLAWZDWDVHWOW-YPMHNXCESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
312.169859
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H20N6O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
312.3696
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
88.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
312.169859
23
2
2
0
0
0
0
0
1
3