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

C30H37FN8O4 — CID 167256442

IUPAC6-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
SMILESCCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4)C(=O)c4ccc(F)nc4)nc3)nc21
InChIInChI=1S/C30H37FN8O4/c1-3-12-38-27-25(29(41)39(30(38)42)17-18-43-2)34-26(35-27)21-9-11-24(33-19-21)37(16-7-15-36-13-5-4-6-14-36)28(40)22-8-10-23(31)32-20-22/h8-11,19-20H,3-7,12-18H2,1-2H3,(H,34,35)
InChIKeyIVFISYQITPVGMO-UHFFFAOYSA-N
MW592.68 g/mol
LogP3.06
Rot. Bonds12

About 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

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 (PubChem CID 167256442) has the molecular formula C30H37FN8O4 and a molecular weight of 592.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID167256442
Molecular FormulaC30H37FN8O4
Molecular Weight592.68 g/mol
Exact Mass592.29
IUPAC Name6-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
SMILESCCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4)C(=O)c4ccc(F)nc4)nc3)nc21
InChIInChI=1S/C30H37FN8O4/c1-3-12-38-27-25(29(41)39(30(38)42)17-18-43-2)34-26(35-27)21-9-11-24(33-19-21)37(16-7-15-36-13-5-4-6-14-36)28(40)22-8-10-23(31)32-20-22/h8-11,19-20H,3-7,12-18H2,1-2H3,(H,34,35)
InChIKeyIVFISYQITPVGMO-UHFFFAOYSA-N
XLogP3.06
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4)C(=O)c4ccc(F)nc4)nc3)nc21.
What is the InChIKey of 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?
The InChIKey is IVFISYQITPVGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O4/c1-3-12-38-27-25(29(41)39(30(38)42)17-18-43-2)34-26(35-27)21-9-11-24(33-19-21)37(16-7-15-36-13-5-4-6-14-36)28(40)22-8-10-23(31)32-20-22/h8-11,19-20H,3-7,12-18H2,1-2H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 592.68 g/mol, XLogP of 3.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167256442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).