(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid

C32H29FN8O4 — CID 129242701

IUPAC(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C32H29FN8O4/c1-17(30(43)44)36-23(42)14-11-18-9-12-20(13-10-18)32(2)24-26(34)37-28(38-27(24)39-31(32)45)25-21-7-5-15-35-29(21)41(40-25)16-19-6-3-4-8-22(19)33/h3-10,12-13,15,17H,11,14,16H2,1-2H3,(H,36,42)(H,43,44)(H3,34,37,38,39,45)/t17-,32-/m0/s1
InChIKeyBPDVMUFIUWJBKR-IQVDJAOASA-N
MW608.63 g/mol
LogP3.44
Rot. Bonds9

About (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid

(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid (PubChem CID 129242701) has the molecular formula C32H29FN8O4 and a molecular weight of 608.63 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid
PubChem CID129242701
Molecular FormulaC32H29FN8O4
Molecular Weight608.63 g/mol
Exact Mass608.23
IUPAC Name(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C32H29FN8O4/c1-17(30(43)44)36-23(42)14-11-18-9-12-20(13-10-18)32(2)24-26(34)37-28(38-27(24)39-31(32)45)25-21-7-5-15-35-29(21)41(40-25)16-19-6-3-4-8-22(19)33/h3-10,12-13,15,17H,11,14,16H2,1-2H3,(H,36,42)(H,43,44)(H3,34,37,38,39,45)/t17-,32-/m0/s1
InChIKeyBPDVMUFIUWJBKR-IQVDJAOASA-N
XLogP3.44
TPSA178.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid (CID 129242701) is (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid is C[C@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid?
The InChIKey is BPDVMUFIUWJBKR-IQVDJAOASA-N. The full InChI is InChI=1S/C32H29FN8O4/c1-17(30(43)44)36-23(42)14-11-18-9-12-20(13-10-18)32(2)24-26(34)37-28(38-27(24)39-31(32)45)25-21-7-5-15-35-29(21)41(40-25)16-19-6-3-4-8-22(19)33/h3-10,12-13,15,17H,11,14,16H2,1-2H3,(H,36,42)(H,43,44)(H3,34,37,38,39,45)/t17-,32-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid?
(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid has a molecular weight of 608.63 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 129242701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).