7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine

C14H14ClF3N4S — CID 170554026

IUPAC7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCCC(F)(F)C2)c2c(C)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H14ClF3N4S/c1-7-8-10(9(16)11(15)19-7)20-13(23-2)21-12(8)22-5-3-4-14(17,18)6-22/h3-6H2,1-2H3
InChIKeyLVEHXSWXGFJAHM-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.08
Rot. Bonds2

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

7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 170554026) has the molecular formula C14H14ClF3N4S and a molecular weight of 362.81 g/mol. Its IUPAC name is 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID170554026
Molecular FormulaC14H14ClF3N4S
Molecular Weight362.81 g/mol
Exact Mass362.06
IUPAC Name7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCCC(F)(F)C2)c2c(C)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H14ClF3N4S/c1-7-8-10(9(16)11(15)19-7)20-13(23-2)21-12(8)22-5-3-4-14(17,18)6-22/h3-6H2,1-2H3
InChIKeyLVEHXSWXGFJAHM-UHFFFAOYSA-N
XLogP4.08
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 170554026) is 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2CCCC(F)(F)C2)c2c(C)nc(Cl)c(F)c2n1.
What is the InChIKey of 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is LVEHXSWXGFJAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4S/c1-7-8-10(9(16)11(15)19-7)20-13(23-2)21-12(8)22-5-3-4-14(17,18)6-22/h3-6H2,1-2H3.
What are the key properties of 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 362.81 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170554026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).