1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol

C14H15Cl2FN4OS — CID 170554136

IUPAC1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol
SMILESCSc1nc(N2CCCC(O)CC2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H15Cl2FN4OS/c1-23-14-18-10-8(11(15)19-12(16)9(10)17)13(20-14)21-5-2-3-7(22)4-6-21/h7,22H,2-6H2,1H3
InChIKeyMVAXQSOHBWUHSB-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.54
Rot. Bonds2

About 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol

1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol (PubChem CID 170554136) has the molecular formula C14H15Cl2FN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol.

Molecular Properties

Compound Name1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol
PubChem CID170554136
Molecular FormulaC14H15Cl2FN4OS
Molecular Weight377.27 g/mol
Exact Mass376.03
IUPAC Name1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol
SMILESCSc1nc(N2CCCC(O)CC2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H15Cl2FN4OS/c1-23-14-18-10-8(11(15)19-12(16)9(10)17)13(20-14)21-5-2-3-7(22)4-6-21/h7,22H,2-6H2,1H3
InChIKeyMVAXQSOHBWUHSB-UHFFFAOYSA-N
XLogP3.54
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol?
The IUPAC name of 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol (CID 170554136) is 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol.
What is the SMILES notation for 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol?
The canonical SMILES for 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol is CSc1nc(N2CCCC(O)CC2)c2c(Cl)nc(Cl)c(F)c2n1.
What is the InChIKey of 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol?
The InChIKey is MVAXQSOHBWUHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN4OS/c1-23-14-18-10-8(11(15)19-12(16)9(10)17)13(20-14)21-5-2-3-7(22)4-6-21/h7,22H,2-6H2,1H3.
What are the key properties of 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol?
1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol has a molecular weight of 377.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)azepan-4-ol is sourced from PubChem (CID 170554136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).