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

C13H13Cl2FN4OS — CID 170554034

IUPAC(3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
SMILESCSc1nc(N2CCC[C@@H](O)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C13H13Cl2FN4OS/c1-22-13-17-9-7(10(14)18-11(15)8(9)16)12(19-13)20-4-2-3-6(21)5-20/h6,21H,2-5H2,1H3/t6-/m1/s1
InChIKeyVCHCUVJMHGWZNM-ZCFIWIBFSA-N
MW363.25 g/mol
LogP3.15
Rot. Bonds2

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

(3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol (PubChem CID 170554034) has the molecular formula C13H13Cl2FN4OS and a molecular weight of 363.25 g/mol. Its IUPAC name is (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
PubChem CID170554034
Molecular FormulaC13H13Cl2FN4OS
Molecular Weight363.25 g/mol
Exact Mass362.02
IUPAC Name(3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
SMILESCSc1nc(N2CCC[C@@H](O)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C13H13Cl2FN4OS/c1-22-13-17-9-7(10(14)18-11(15)8(9)16)12(19-13)20-4-2-3-6(21)5-20/h6,21H,2-5H2,1H3/t6-/m1/s1
InChIKeyVCHCUVJMHGWZNM-ZCFIWIBFSA-N
XLogP3.15
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.15
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-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The IUPAC name of (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol (CID 170554034) is (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol.
What is the SMILES notation for (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The canonical SMILES for (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol is CSc1nc(N2CCC[C@@H](O)C2)c2c(Cl)nc(Cl)c(F)c2n1.
What is the InChIKey of (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
The InChIKey is VCHCUVJMHGWZNM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H13Cl2FN4OS/c1-22-13-17-9-7(10(14)18-11(15)8(9)16)12(19-13)20-4-2-3-6(21)5-20/h6,21H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol?
(3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol has a molecular weight of 363.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol is sourced from PubChem (CID 170554034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).