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

C14H16ClFN4OS — CID 167468715

IUPAC(3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
SMILESCSc1nc(N2CCC[C@@](C)(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4OS/c1-14(21)4-3-5-20(7-14)12-8-6-17-11(15)9(16)10(8)18-13(19-12)22-2/h6,21H,3-5,7H2,1-2H3/t14-/m1/s1
InChIKeyBYYHMAZQKMUVIW-CQSZACIVSA-N
MW342.83 g/mol
LogP2.89
Rot. Bonds2

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

(3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (PubChem CID 167468715) has the molecular formula C14H16ClFN4OS and a molecular weight of 342.83 g/mol. Its IUPAC name is (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
PubChem CID167468715
Molecular FormulaC14H16ClFN4OS
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC Name(3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
SMILESCSc1nc(N2CCC[C@@](C)(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4OS/c1-14(21)4-3-5-20(7-14)12-8-6-17-11(15)9(16)10(8)18-13(19-12)22-2/h6,21H,3-5,7H2,1-2H3/t14-/m1/s1
InChIKeyBYYHMAZQKMUVIW-CQSZACIVSA-N
XLogP2.89
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.89
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 (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol (CID 167468715) is (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol is CSc1nc(N2CCC[C@@](C)(O)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
The InChIKey is BYYHMAZQKMUVIW-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16ClFN4OS/c1-14(21)4-3-5-20(7-14)12-8-6-17-11(15)9(16)10(8)18-13(19-12)22-2/h6,21H,3-5,7H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol?
(3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol has a molecular weight of 342.83 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 167468715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).