493744
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6.2619
4.3211
4.6783
2.866
2
2.866
5.9674
4.9889
3.732
3.732
4.6783
5.2619
5.9674
2.866
6.2781
6.6353
4.9889
7.9244
7.2566
7.6138
2
8.903
4.3751
4.9684
5.864
6.4427
7.4492
8.0279
1.4631
2.3291
3.403
8.7751
9.5096
9.0308
6.16
6.3815
0.2837
2.7833
-0.521
-0.7163
0.7837
2.2837
2.2452
-1.4715
-0.2163
0.7837
1.0884
0.2837
-1.6778
1.2837
-2.6283
-0.9335
2.039
-2.0902
-2.8345
-1.1397
-0.2163
-2.2964
-1.5589
-2.0912
-3.0898
-0.3441
-3.4238
-0.6782
-0.5263
2.5937
2.5937
-2.9031
-2.4243
-1.6898
2.8345
1.7837
8
8
8
8
8
8
8
8
8
8
8
8
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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
415
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
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
00000371C073A0000010000000000000000000000001600000003C400000000000005801FC00001E00500000013C00C19B0437B0DF4C1000A802237374008280293500A409D8212844F888287AC0DDD1842588688002C8CB771480000EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-6-bromo-7-(p-tolylmethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-6-bromo-7-[(4-methylphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-6-bromo-7-[(4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-azanyl-6-bromanyl-7-[(4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-6-bromo-7-(4-methylbenzyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H14BrN5O/c1-8-2-4-9(5-3-8)6-21-12(16)10(14(18)22)11-13(17)19-7-20-15(11)21/h2-5,7H,6H2,1H3,(H2,18,22)(H2,17,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ZKRRPOSNZDWCJE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
359.038172
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H14BrN5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
360.20856
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)CN2C3=C(C(=C2Br)C(=O)N)C(=NC=N3)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)CN2C3=C(C(=C2Br)C(=O)N)C(=NC=N3)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
99.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
359.038172
22
0
0
0
0
0
0
0
1
8