(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C29H24FN11O — CID 129242898

IUPAC(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C29H24FN11O/c1-29(18-11-8-16(9-12-18)10-13-21-36-39-40-37-21)22-24(31)33-26(34-25(22)35-28(29)42)23-19-6-4-14-32-27(19)41(38-23)15-17-5-2-3-7-20(17)30/h2-9,11-12,14H,10,13,15H2,1H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1
InChIKeyMDPYKNRFZILSLN-LJAQVGFWSA-N
MW561.59 g/mol
LogP3.21
Rot. Bonds7

About (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242898) has the molecular formula C29H24FN11O and a molecular weight of 561.59 g/mol. Its IUPAC name is (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129242898
Molecular FormulaC29H24FN11O
Molecular Weight561.59 g/mol
Exact Mass561.21
IUPAC Name(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C29H24FN11O/c1-29(18-11-8-16(9-12-18)10-13-21-36-39-40-37-21)22-24(31)33-26(34-25(22)35-28(29)42)23-19-6-4-14-32-27(19)41(38-23)15-17-5-2-3-7-20(17)30/h2-9,11-12,14H,10,13,15H2,1H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1
InChIKeyMDPYKNRFZILSLN-LJAQVGFWSA-N
XLogP3.21
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242898) is (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is C[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21.
What is the InChIKey of (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MDPYKNRFZILSLN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24FN11O/c1-29(18-11-8-16(9-12-18)10-13-21-36-39-40-37-21)22-24(31)33-26(34-25(22)35-28(29)42)23-19-6-4-14-32-27(19)41(38-23)15-17-5-2-3-7-20(17)30/h2-9,11-12,14H,10,13,15H2,1H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1.
What are the key properties of (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 561.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129242898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).