N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide

C27H27FN6O3 — CID 42641950

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C27H27FN6O3/c1-2-13-32-24-22(26(36)34(27(32)37)20-10-11-20)30-23(31-24)18-7-12-21(29-14-18)33(15-16-3-4-16)25(35)17-5-8-19(28)9-6-17/h5-9,12,14,16,20H,2-4,10-11,13,15H2,1H3,(H,30,31)
InChIKeyBYLBAIRWCQOLAD-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.89
Rot. Bonds8

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide (PubChem CID 42641950) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide
PubChem CID42641950
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C27H27FN6O3/c1-2-13-32-24-22(26(36)34(27(32)37)20-10-11-20)30-23(31-24)18-7-12-21(29-14-18)33(15-16-3-4-16)25(35)17-5-8-19(28)9-6-17/h5-9,12,14,16,20H,2-4,10-11,13,15H2,1H3,(H,30,31)
InChIKeyBYLBAIRWCQOLAD-UHFFFAOYSA-N
XLogP3.89
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide with MolForge

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Related Compounds

N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
CID 167256199
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide
CID 167255706
4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 166502828
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide
CID 11997212
N-[5-[3-(2-acetamidoethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]-2-pyridinyl]-4-fluoro-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
CID 167256226
1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione
CID 59648331
4-fluoro-N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propyl]benzamide
CID 167256215
N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane
CID 143285876
6-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 167256442
N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide
CID 167255741
8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 59648315
8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054307

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide?
The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide (CID 42641950) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide.
What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide?
The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(F)cc4)nc3)nc21.
What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide?
The InChIKey is BYLBAIRWCQOLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-2-13-32-24-22(26(36)34(27(32)37)20-10-11-20)30-23(31-24)18-7-12-21(29-14-18)33(15-16-3-4-16)25(35)17-5-8-19(28)9-6-17/h5-9,12,14,16,20H,2-4,10-11,13,15H2,1H3,(H,30,31).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide has a molecular weight of 502.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(cyclopropylmethyl)-4-fluorobenzamide is sourced from PubChem (CID 42641950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).