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

C14H15Cl2FN4OS — CID 170554031

IUPAC[1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
SMILESCSc1nc(N2CCCC(CO)C2)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)21-4-2-3-7(5-21)6-22/h7,22H,2-6H2,1H3
InChIKeyTWSSOSDFWMXORH-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.40
Rot. Bonds3

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

[1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol (PubChem CID 170554031) 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)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
PubChem CID170554031
Molecular FormulaC14H15Cl2FN4OS
Molecular Weight377.27 g/mol
Exact Mass376.03
IUPAC Name[1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
SMILESCSc1nc(N2CCCC(CO)C2)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)21-4-2-3-7(5-21)6-22/h7,22H,2-6H2,1H3
InChIKeyTWSSOSDFWMXORH-UHFFFAOYSA-N
XLogP3.40
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.40
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-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol?
The IUPAC name of [1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol (CID 170554031) is [1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol?
The canonical SMILES for [1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol is CSc1nc(N2CCCC(CO)C2)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)piperidin-3-yl]methanol?
The InChIKey is TWSSOSDFWMXORH-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)21-4-2-3-7(5-21)6-22/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)piperidin-3-yl]methanol?
[1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol has a molecular weight of 377.27 g/mol, XLogP of 3.40, 3 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)piperidin-3-yl]methanol is sourced from PubChem (CID 170554031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).