1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol

C15H18ClFN4OS — CID 170554130

IUPAC1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
SMILESCSc1nc(N2CCCC(C)(O)C2)c2c(C)nc(Cl)c(F)c2n1
InChIInChI=1S/C15H18ClFN4OS/c1-8-9-11(10(17)12(16)18-8)19-14(23-3)20-13(9)21-6-4-5-15(2,22)7-21/h22H,4-7H2,1-3H3
InChIKeyMZWBJWNFYNTABT-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.20
Rot. Bonds2

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

1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (PubChem CID 170554130) has the molecular formula C15H18ClFN4OS and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
PubChem CID170554130
Molecular FormulaC15H18ClFN4OS
Molecular Weight356.85 g/mol
Exact Mass356.09
IUPAC Name1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
SMILESCSc1nc(N2CCCC(C)(O)C2)c2c(C)nc(Cl)c(F)c2n1
InChIInChI=1S/C15H18ClFN4OS/c1-8-9-11(10(17)12(16)18-8)19-14(23-3)20-13(9)21-6-4-5-15(2,22)7-21/h22H,4-7H2,1-3H3
InChIKeyMZWBJWNFYNTABT-UHFFFAOYSA-N
XLogP3.20
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The IUPAC name of 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (CID 170554130) is 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The canonical SMILES for 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol is CSc1nc(N2CCCC(C)(O)C2)c2c(C)nc(Cl)c(F)c2n1.
What is the InChIKey of 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The InChIKey is MZWBJWNFYNTABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4OS/c1-8-9-11(10(17)12(16)18-8)19-14(23-3)20-13(9)21-6-4-5-15(2,22)7-21/h22H,4-7H2,1-3H3.
What are the key properties of 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol has a molecular weight of 356.85 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 170554130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).