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

C14H15Cl2FN4OS — CID 170554032

IUPAC1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
SMILESCSc1nc(N2CCCC(C)(O)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H15Cl2FN4OS/c1-14(22)4-3-5-21(6-14)12-7-9(18-13(20-12)23-2)8(17)11(16)19-10(7)15/h22H,3-6H2,1-2H3
InChIKeyNSRJIECPHLOHGD-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)-3-methylpiperidin-3-ol

1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (PubChem CID 170554032) 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)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
PubChem CID170554032
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)-3-methylpiperidin-3-ol
SMILESCSc1nc(N2CCCC(C)(O)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H15Cl2FN4OS/c1-14(22)4-3-5-21(6-14)12-7-9(18-13(20-12)23-2)8(17)11(16)19-10(7)15/h22H,3-6H2,1-2H3
InChIKeyNSRJIECPHLOHGD-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)-3-methylpiperidin-3-ol with MolForge

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Related Compounds

7-Chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 154644309
(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534367
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164534531
1-(7-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534563
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
7-chloro-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine-2-carbonitrile
CID 164534675
(2R,3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-methylpiperidin-3-ol
CID 164534900
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methyl-3-piperidinol
CID 164535025
(3R,6R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methylpiperidin-3-ol
CID 164535125
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-amine
CID 166138911
(3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 167468715
(3R)-1-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 167468737

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The IUPAC name of 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (CID 170554032) is 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The canonical SMILES for 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol is CSc1nc(N2CCCC(C)(O)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)-3-methylpiperidin-3-ol?
The InChIKey is NSRJIECPHLOHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN4OS/c1-14(22)4-3-5-21(6-14)12-7-9(18-13(20-12)23-2)8(17)11(16)19-10(7)15/h22H,3-6H2,1-2H3.
What are the key properties of 1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-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)-3-methylpiperidin-3-ol is sourced from PubChem (CID 170554032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).