70680606
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255
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5.724
5.135
2.5369
7.3704
5.724
5.135
6.0812
6.0812
6.6648
4.269
4.269
3.403
6.3919
3.403
6.3919
7.3704
7.6811
6.0347
7.0132
7.2848
4.269
4.269
2.866
7.4983
7.9771
7.2425
2
2.5369
8.2877
5.6207
7.2058
3.0779
1.0784
-0.4216
-1.3831
-1.9212
0.0784
-0.2264
1.3831
0.5784
-0.4216
1.5784
0.0784
-1.1769
1.0784
2.3336
2.5398
-2.3336
-2.8717
-3.0779
0.5784
-1.0416
2.1984
1.3884
1.9332
2.6677
3.1465
-0.1116
-1.0416
-2.4615
-3.3332
-3.6672
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
2
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17
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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
342
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C073A0000000000000000000000000000001600000002C580000000000005801F800001E00100000000C0CC19F043FD0B74C1800A803B67764008280293702A009D821B864D88828F2C0DDF1842508689002C8C9A71889C09E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(7-amino-1-pyrimidin-2-yl-indolizin-3-yl)ethanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[7-amino-1-(2-pyrimidinyl)-3-indolizinyl]ethanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(7-amino-1-pyrimidin-2-ylindolizin-3-yl)ethanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(7-azanyl-1-pyrimidin-2-yl-indolizin-3-yl)ethanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[7-amino-1-(2-pyrimidyl)indolizin-3-yl]ethanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H12N4O/c1-9(19)12-8-11(14-16-4-2-5-17-14)13-7-10(15)3-6-18(12)13/h2-8H,15H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PSDYTFPEBOCDIW-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
252.101111
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H12N4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
252.27128
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=C2N1C=CC(=C2)N)C3=NC=CC=N3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
73.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
252.101111
19
0
0
0
0
0
0
0
1
11