68908281
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255
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4.3211
4.6783
2.866
2
2.866
6.2781
8.2816
4.9889
3.732
3.732
4.6783
5.2619
5.9674
4.3211
2.866
4.9889
5.9674
2
6.6353
7.6138
7.9244
7.2566
5.403
5.8819
3.8596
5.8396
6.5741
6.0953
3.907
4.7826
1.4631
2.3291
3.403
6.4427
8.5311
7.4492
8.8883
8.089
2.1902
-1.1141
-1.3093
0.1907
1.6907
2.6027
0.3698
-2.0646
-0.8093
0.1907
0.4954
-0.3093
-2.2708
-2.8089
0.6907
1.4459
1.6521
-0.8093
0.9078
1.1141
2.0646
2.8089
-1.6031
-0.3093
-2.3948
-2.8775
-2.3986
-1.6641
-3.2704
-3.223
-1.1193
2.0007
2.0007
0.3185
2.1924
3.3982
0.4976
-0.2196
8
8
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
417
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E073A0000000000000000000000000000001600000002C580000000000005801FE00001E00100000000C2CC19F043FF0DF4C1000A803B67764008280293702A009D821B864D888287AC0DDF1842588689002C8C9E71C88C00E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino-2-pyridyl)methanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-amino-7-propan-2-yl-5-pyrrolo[2,3-d]pyrimidinyl)-(4-amino-2-pyridinyl)methanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-(4-aminopyridin-2-yl)methanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-azanylpyridin-2-yl)methanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-amino-7-isopropyl-pyrrolo[2,3-d]pyrimidin-5-yl)-(4-amino-2-pyridyl)methanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H16N6O/c1-8(2)21-6-10(12-14(17)19-7-20-15(12)21)13(22)11-5-9(16)3-4-18-11/h3-8H,1-2H3,(H2,16,18)(H2,17,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZGKGCJGGTFKBBL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
296.138559
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H16N6O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
296.32714
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N1C=C(C2=C1N=CN=C2N)C(=O)C3=NC=CC(=C3)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N1C=C(C2=C1N=CN=C2N)C(=O)C3=NC=CC(=C3)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
296.138559
22
0
0
0
0
0
0
0
1
8