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]-2-methylpropanoic acid

C33H31FN8O4 — CID 129242833

IUPAC2-[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]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C33H31FN8O4/c1-32(2,31(45)46)40-23(43)15-12-18-10-13-20(14-11-18)33(3)24-26(35)37-28(38-27(24)39-30(33)44)25-21-8-6-16-36-29(21)42(41-25)17-19-7-4-5-9-22(19)34/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,40,43)(H,45,46)(H3,35,37,38,39,44)/t33-/m0/s1
InChIKeyYBLBWRSHGIHCBF-XIFFEERXSA-N
MW622.66 g/mol
LogP3.83
Rot. Bonds9

About 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]-2-methylpropanoic acid

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]-2-methylpropanoic acid (PubChem CID 129242833) has the molecular formula C33H31FN8O4 and a molecular weight of 622.66 g/mol. Its IUPAC name is 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[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]-2-methylpropanoic acid
PubChem CID129242833
Molecular FormulaC33H31FN8O4
Molecular Weight622.66 g/mol
Exact Mass622.25
IUPAC Name2-[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]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C33H31FN8O4/c1-32(2,31(45)46)40-23(43)15-12-18-10-13-20(14-11-18)33(3)24-26(35)37-28(38-27(24)39-30(33)44)25-21-8-6-16-36-29(21)42(41-25)17-19-7-4-5-9-22(19)34/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,40,43)(H,45,46)(H3,35,37,38,39,44)/t33-/m0/s1
InChIKeyYBLBWRSHGIHCBF-XIFFEERXSA-N
XLogP3.83
TPSA178.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.66
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-methylpropanoic acid?
The IUPAC name of 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]-2-methylpropanoic acid (CID 129242833) is 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]-2-methylpropanoic acid.
What is the SMILES notation for 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]-2-methylpropanoic acid?
The canonical SMILES for 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]-2-methylpropanoic acid is CC(C)(NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O.
What is the InChIKey of 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]-2-methylpropanoic acid?
The InChIKey is YBLBWRSHGIHCBF-XIFFEERXSA-N. The full InChI is InChI=1S/C33H31FN8O4/c1-32(2,31(45)46)40-23(43)15-12-18-10-13-20(14-11-18)33(3)24-26(35)37-28(38-27(24)39-30(33)44)25-21-8-6-16-36-29(21)42(41-25)17-19-7-4-5-9-22(19)34/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,40,43)(H,45,46)(H3,35,37,38,39,44)/t33-/m0/s1.
What are the key properties of 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]-2-methylpropanoic acid?
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]-2-methylpropanoic acid has a molecular weight of 622.66 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-methylpropanoic acid is sourced from PubChem (CID 129242833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).