N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide

C25H26FN7O4 — CID 24780526

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(F)nc4)nc3)nc21
InChIInChI=1S/C25H26FN7O4/c1-3-10-32-22-20(24(35)33(25(32)36)17-6-7-17)29-21(30-22)15-5-9-19(28-13-15)31(11-12-37-2)23(34)16-4-8-18(26)27-14-16/h4-5,8-9,13-14,17H,3,6-7,10-12H2,1-2H3,(H,29,30)
InChIKeyJXLGRZPQENQESK-UHFFFAOYSA-N
MW507.53 g/mol
LogP2.52
Rot. Bonds9

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 24780526) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
PubChem CID24780526
Molecular FormulaC25H26FN7O4
Molecular Weight507.53 g/mol
Exact Mass507.20
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(F)nc4)nc3)nc21
InChIInChI=1S/C25H26FN7O4/c1-3-10-32-22-20(24(35)33(25(32)36)17-6-7-17)29-21(30-22)15-5-9-19(28-13-15)31(11-12-37-2)23(34)16-4-8-18(26)27-14-16/h4-5,8-9,13-14,17H,3,6-7,10-12H2,1-2H3,(H,29,30)
InChIKeyJXLGRZPQENQESK-UHFFFAOYSA-N
XLogP2.52
TPSA128.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide (CID 24780526) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCOC)C(=O)c4ccc(F)nc4)nc3)nc21.
What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
The InChIKey is JXLGRZPQENQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O4/c1-3-10-32-22-20(24(35)33(25(32)36)17-6-7-17)29-21(30-22)15-5-9-19(28-13-15)31(11-12-37-2)23(34)16-4-8-18(26)27-14-16/h4-5,8-9,13-14,17H,3,6-7,10-12H2,1-2H3,(H,29,30).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24780526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).