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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Related Compounds

4-Chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 87869334
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 154644012
7-Chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 154644309
2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile
CID 154990618
7-Chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-amine
CID 155630287
2,7-Dichloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 164534264
2,7-Dichloro-8-fluoro-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
CID 164534899
2,4,7-Trichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidine
CID 166069124
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine-5-carbonitrile
CID 166138852
(4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-yl)methanamine
CID 166138876
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-amine
CID 166138911
2,7-Dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
CID 166157617

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).