N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide

C31H29FN6O3 — CID 10076306

IUPACN-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N(C)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C31H29FN6O3/c1-19-24(7-5-15-33-19)29(39)36(2)23-13-11-20(12-14-23)16-26-34-27-28(35-26)37(17-21-9-10-21)31(41)38(30(27)40)18-22-6-3-4-8-25(22)32/h3-8,11-15,21H,9-10,16-18H2,1-2H3,(H,34,35)
InChIKeyDRTDAIJYLQQNGV-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.05
Rot. Bonds8

About N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide (PubChem CID 10076306) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide
PubChem CID10076306
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC NameN-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N(C)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C31H29FN6O3/c1-19-24(7-5-15-33-19)29(39)36(2)23-13-11-20(12-14-23)16-26-34-27-28(35-26)37(17-21-9-10-21)31(41)38(30(27)40)18-22-6-3-4-8-25(22)32/h3-8,11-15,21H,9-10,16-18H2,1-2H3,(H,34,35)
InChIKeyDRTDAIJYLQQNGV-UHFFFAOYSA-N
XLogP4.05
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 58739261
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 10482774
4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide
CID 58739249
3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
CID 163437744
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide
CID 58739254
benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate
CID 58739228
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
8-[(3-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione
CID 69115150
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide (CID 10076306) is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide is Cc1ncccc1C(=O)N(C)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.
What is the InChIKey of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide?
The InChIKey is DRTDAIJYLQQNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-19-24(7-5-15-33-19)29(39)36(2)23-13-11-20(12-14-23)16-26-34-27-28(35-26)37(17-21-9-10-21)31(41)38(30(27)40)18-22-6-3-4-8-25(22)32/h3-8,11-15,21H,9-10,16-18H2,1-2H3,(H,34,35).
What are the key properties of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide?
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 10076306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).