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

C31H26FN7O3 — CID 129242994

IUPAC3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(c1ccc(CCC(=O)O)cc1)(C1CC1)C(=O)N2
InChIInChI=1S/C31H26FN7O3/c32-22-6-2-1-4-18(22)16-39-29-21(5-3-15-34-29)25(38-39)28-35-26(33)24-27(36-28)37-30(42)31(24,20-12-13-20)19-10-7-17(8-11-19)9-14-23(40)41/h1-8,10-11,15,20H,9,12-14,16H2,(H,40,41)(H3,33,35,36,37,42)
InChIKeyRGSYYRAUMAJEOR-UHFFFAOYSA-N
MW563.59 g/mol
LogP4.32
Rot. Bonds8

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

3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242994) has the molecular formula C31H26FN7O3 and a molecular weight of 563.59 g/mol. Its IUPAC name is 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129242994
Molecular FormulaC31H26FN7O3
Molecular Weight563.59 g/mol
Exact Mass563.21
IUPAC Name3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(c1ccc(CCC(=O)O)cc1)(C1CC1)C(=O)N2
InChIInChI=1S/C31H26FN7O3/c32-22-6-2-1-4-18(22)16-39-29-21(5-3-15-34-29)25(38-39)28-35-26(33)24-27(36-28)37-30(42)31(24,20-12-13-20)19-10-7-17(8-11-19)9-14-23(40)41/h1-8,10-11,15,20H,9,12-14,16H2,(H,40,41)(H3,33,35,36,37,42)
InChIKeyRGSYYRAUMAJEOR-UHFFFAOYSA-N
XLogP4.32
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242994) is 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(c1ccc(CCC(=O)O)cc1)(C1CC1)C(=O)N2.
What is the InChIKey of 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is RGSYYRAUMAJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O3/c32-22-6-2-1-4-18(22)16-39-29-21(5-3-15-34-29)25(38-39)28-35-26(33)24-27(36-28)37-30(42)31(24,20-12-13-20)19-10-7-17(8-11-19)9-14-23(40)41/h1-8,10-11,15,20H,9,12-14,16H2,(H,40,41)(H3,33,35,36,37,42).
What are the key properties of 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 563.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129242994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).