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

C29H31FN6O2 — CID 148822656

IUPAC4-(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
SMILESCCC(CC)CCC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C29H31FN6O2/c1-5-17(6-2)13-14-21(37)24-22-25(34-28(38)29(22,3)4)33-26(32-24)23-19-11-9-15-31-27(19)36(35-23)16-18-10-7-8-12-20(18)30/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,32,33,34,38)
InChIKeyOSCDBQSOAYZESF-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.70
Rot. Bonds9

About 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

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 (PubChem CID 148822656) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID148822656
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name4-(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
SMILESCCC(CC)CCC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C29H31FN6O2/c1-5-17(6-2)13-14-21(37)24-22-25(34-28(38)29(22,3)4)33-26(32-24)23-19-11-9-15-31-27(19)36(35-23)16-18-10-7-8-12-20(18)30/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,32,33,34,38)
InChIKeyOSCDBQSOAYZESF-UHFFFAOYSA-N
XLogP5.70
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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-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-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
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-4-(3-methylbutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71290262
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)CCC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is OSCDBQSOAYZESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-5-17(6-2)13-14-21(37)24-22-25(34-28(38)29(22,3)4)33-26(32-24)23-19-11-9-15-31-27(19)36(35-23)16-18-10-7-8-12-20(18)30/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,32,33,34,38).
What are the key properties of 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?
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 has a molecular weight of 514.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148822656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).