(3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol

C14H16ClFN4OS — CID 170554116

IUPAC(3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
SMILESCSc1nc(N2CCC[C@@H](O)C2)c2c(C)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4OS/c1-7-9-11(10(16)12(15)17-7)18-14(22-2)19-13(9)20-5-3-4-8(21)6-20/h8,21H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyPUZFVTYDNCQCKQ-MRVPVSSYSA-N
MW342.83 g/mol
LogP2.81
Rot. Bonds2

About (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol

(3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol (PubChem CID 170554116) has the molecular formula C14H16ClFN4OS and a molecular weight of 342.83 g/mol. Its IUPAC name is (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
PubChem CID170554116
Molecular FormulaC14H16ClFN4OS
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC Name(3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
SMILESCSc1nc(N2CCC[C@@H](O)C2)c2c(C)nc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4OS/c1-7-9-11(10(16)12(15)17-7)18-14(22-2)19-13(9)20-5-3-4-8(21)6-20/h8,21H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyPUZFVTYDNCQCKQ-MRVPVSSYSA-N
XLogP2.81
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 ≤ 52.81
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-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The IUPAC name of (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol (CID 170554116) is (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol.
What is the SMILES notation for (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The canonical SMILES for (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol is CSc1nc(N2CCC[C@@H](O)C2)c2c(C)nc(Cl)c(F)c2n1.
What is the InChIKey of (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The InChIKey is PUZFVTYDNCQCKQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16ClFN4OS/c1-7-9-11(10(16)12(15)17-7)18-14(22-2)19-13(9)20-5-3-4-8(21)6-20/h8,21H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
(3R)-1-(7-chloro-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol has a molecular weight of 342.83 g/mol, XLogP of 2.81, 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-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol is sourced from PubChem (CID 170554116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).