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

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 Name	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
Molecular Formula	C30H37FN8O4
Molecular Weight	592.68 g/mol
Exact Mass	592.29
IUPAC Name	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
SMILES	CCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4)C(=O)c4ccc(F)nc4)nc3)nc21
InChI	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)
InChIKey	IVFISYQITPVGMO-UHFFFAOYSA-N
XLogP	3.06
TPSA	131.24 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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).