2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C28H29FN6O2 — CID 159368778

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)CCCC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C28H29FN6O2/c1-16(2)9-7-13-20(36)23-21-24(33-27(37)28(21,3)4)32-25(31-23)22-18-11-8-14-30-26(18)35(34-22)15-17-10-5-6-12-19(17)29/h5-6,8,10-12,14,16H,7,9,13,15H2,1-4H3,(H,31,32,33,37)
InChIKeyLJLUWKLATFLDOR-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.31
Rot. Bonds8

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159368778) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159368778
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)CCCC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C28H29FN6O2/c1-16(2)9-7-13-20(36)23-21-24(33-27(37)28(21,3)4)32-25(31-23)22-18-11-8-14-30-26(18)35(34-22)15-17-10-5-6-12-19(17)29/h5-6,8,10-12,14,16H,7,9,13,15H2,1-4H3,(H,31,32,33,37)
InChIKeyLJLUWKLATFLDOR-UHFFFAOYSA-N
XLogP5.31
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

4-(4-ethylhexanoyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148822656
(2R)-4-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methyl-4-oxobutanamide
CID 147724942
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-methylbutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71290262
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130319461
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-yl)acetyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158650275
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-(2-methoxyethyl)-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130319600
N-[2-(dimethylamino)ethyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130319483
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-N-(3-methyl-4-pyridinyl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130319689
[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl] carbonochloridate
CID 118902734
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285704
4-(3,3-difluoropyrrolidin-1-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71290233
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902726

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159368778) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)CCCC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LJLUWKLATFLDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-16(2)9-7-13-20(36)23-21-24(33-27(37)28(21,3)4)32-25(31-23)22-18-11-8-14-30-26(18)35(34-22)15-17-10-5-6-12-19(17)29/h5-6,8,10-12,14,16H,7,9,13,15H2,1-4H3,(H,31,32,33,37).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 500.58 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(5-methylhexanoyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159368778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).