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

C28H25FN12OS — CID 129242860

IUPAC(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)n1)c1nn[nH]n1
InChIInChI=1S/C28H25FN12OS/c1-27(2,24-36-39-40-37-24)11-15-13-43-26(32-15)28(3)18-20(30)33-22(34-21(18)35-25(28)42)19-16-8-6-10-31-23(16)41(38-19)12-14-7-4-5-9-17(14)29/h4-10,13H,11-12H2,1-3H3,(H,36,37,39,40)(H3,30,33,34,35,42)/t28-/m0/s1
InChIKeyTZDJWDYDGMNQGH-NDEPHWFRSA-N
MW596.66 g/mol
LogP3.41
Rot. Bonds7

About (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242860) has the molecular formula C28H25FN12OS and a molecular weight of 596.66 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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129242860
Molecular FormulaC28H25FN12OS
Molecular Weight596.66 g/mol
Exact Mass596.20
IUPAC Name(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)n1)c1nn[nH]n1
InChIInChI=1S/C28H25FN12OS/c1-27(2,24-36-39-40-37-24)11-15-13-43-26(32-15)28(3)18-20(30)33-22(34-21(18)35-25(28)42)19-16-8-6-10-31-23(16)41(38-19)12-14-7-4-5-9-17(14)29/h4-10,13H,11-12H2,1-3H3,(H,36,37,39,40)(H3,30,33,34,35,42)/t28-/m0/s1
InChIKeyTZDJWDYDGMNQGH-NDEPHWFRSA-N
XLogP3.41
TPSA178.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242860) is (5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)n1)c1nn[nH]n1.
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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is TZDJWDYDGMNQGH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25FN12OS/c1-27(2,24-36-39-40-37-24)11-15-13-43-26(32-15)28(3)18-20(30)33-22(34-21(18)35-25(28)42)19-16-8-6-10-31-23(16)41(38-19)12-14-7-4-5-9-17(14)29/h4-10,13H,11-12H2,1-3H3,(H,36,37,39,40)(H3,30,33,34,35,42)/t28-/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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 596.66 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 12 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-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129242860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).