2-[4-[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]-3,3-dimethylbutanoic acid

C32H30FN7O3 — CID 129243192

IUPAC2-[4-[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]-3,3-dimethylbutanoic acid
SMILESCC1(c2ccc(C(C(=O)O)C(C)(C)C)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C32H30FN7O3/c1-31(2,3)22(29(41)42)17-11-13-19(14-12-17)32(4)23-25(34)36-27(37-26(23)38-30(32)43)24-20-9-7-15-35-28(20)40(39-24)16-18-8-5-6-10-21(18)33/h5-15,22H,16H2,1-4H3,(H,41,42)(H3,34,36,37,38,43)
InChIKeyBDXJRTYPZJKYSJ-UHFFFAOYSA-N
MW579.64 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-[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]-3,3-dimethylbutanoic acid

2-[4-[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]-3,3-dimethylbutanoic acid (PubChem CID 129243192) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-[4-[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]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-[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]-3,3-dimethylbutanoic acid
PubChem CID129243192
Molecular FormulaC32H30FN7O3
Molecular Weight579.64 g/mol
Exact Mass579.24
IUPAC Name2-[4-[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]-3,3-dimethylbutanoic acid
SMILESCC1(c2ccc(C(C(=O)O)C(C)(C)C)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C32H30FN7O3/c1-31(2,3)22(29(41)42)17-11-13-19(14-12-17)32(4)23-25(34)36-27(37-26(23)38-30(32)43)24-20-9-7-15-35-28(20)40(39-24)16-18-8-5-6-10-21(18)33/h5-15,22H,16H2,1-4H3,(H,41,42)(H3,34,36,37,38,43)
InChIKeyBDXJRTYPZJKYSJ-UHFFFAOYSA-N
XLogP5.13
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[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]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-[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]-3,3-dimethylbutanoic acid (CID 129243192) is 2-[4-[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]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-[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]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-[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]-3,3-dimethylbutanoic acid is CC1(c2ccc(C(C(=O)O)C(C)(C)C)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21.
What is the InChIKey of 2-[4-[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]-3,3-dimethylbutanoic acid?
The InChIKey is BDXJRTYPZJKYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-31(2,3)22(29(41)42)17-11-13-19(14-12-17)32(4)23-25(34)36-27(37-26(23)38-30(32)43)24-20-9-7-15-35-28(20)40(39-24)16-18-8-5-6-10-21(18)33/h5-15,22H,16H2,1-4H3,(H,41,42)(H3,34,36,37,38,43).
What are the key properties of 2-[4-[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]-3,3-dimethylbutanoic acid?
2-[4-[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]-3,3-dimethylbutanoic acid has a molecular weight of 579.64 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 129243192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).