4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C17H20ClFN4OS — CID 166533409

IUPAC4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(N2CCCCCC2)c2c(=O)n(C3CC3)c(Cl)c(F)c2n1
InChIInChI=1S/C17H20ClFN4OS/c1-25-17-20-13-11(15(21-17)22-8-4-2-3-5-9-22)16(24)23(10-6-7-10)14(18)12(13)19/h10H,2-9H2,1H3
InChIKeyGJVGCOCUOSXXPT-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.02
Rot. Bonds3

About 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533409) has the molecular formula C17H20ClFN4OS and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID166533409
Molecular FormulaC17H20ClFN4OS
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC Name4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(N2CCCCCC2)c2c(=O)n(C3CC3)c(Cl)c(F)c2n1
InChIInChI=1S/C17H20ClFN4OS/c1-25-17-20-13-11(15(21-17)22-8-4-2-3-5-9-22)16(24)23(10-6-7-10)14(18)12(13)19/h10H,2-9H2,1H3
InChIKeyGJVGCOCUOSXXPT-UHFFFAOYSA-N
XLogP4.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 166533409) is 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is CSc1nc(N2CCCCCC2)c2c(=O)n(C3CC3)c(Cl)c(F)c2n1.
What is the InChIKey of 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is GJVGCOCUOSXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4OS/c1-25-17-20-13-11(15(21-17)22-8-4-2-3-5-9-22)16(24)23(10-6-7-10)14(18)12(13)19/h10H,2-9H2,1H3.
What are the key properties of 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 382.89 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).