4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide

C24H31FN6O2 — CID 129140027

IUPAC4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(F)(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)CC1
InChIInChI=1S/C24H31FN6O2/c1-15(2)17-7-5-6-8-18(17)20-26-13-19-21(29-20)31(23(33)28-19)14-24(25)9-11-30(12-10-24)22(32)27-16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyKPGCGKWDMNLRIM-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.83
Rot. Bonds5

About 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide

4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 129140027) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID129140027
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(F)(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)CC1
InChIInChI=1S/C24H31FN6O2/c1-15(2)17-7-5-6-8-18(17)20-26-13-19-21(29-20)31(23(33)28-19)14-24(25)9-11-30(12-10-24)22(32)27-16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyKPGCGKWDMNLRIM-UHFFFAOYSA-N
XLogP3.83
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide (CID 129140027) is 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(F)(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)CC1.
What is the InChIKey of 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is KPGCGKWDMNLRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-15(2)17-7-5-6-8-18(17)20-26-13-19-21(29-20)31(23(33)28-19)14-24(25)9-11-30(12-10-24)22(32)27-16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,32)(H,28,33).
What are the key properties of 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 129140027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).