7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine

C15H18ClFN4OS — CID 175975998

IUPAC7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCC[C@@H](C)C3)c12
InChIInChI=1S/C15H18ClFN4OS/c1-8-5-4-6-21(7-8)13-9-11(18-15(20-13)23-3)10(17)12(16)19-14(9)22-2/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyMFCSSXSZARPPBP-MRVPVSSYSA-N
MW356.85 g/mol
LogP3.78
Rot. Bonds3

About 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 175975998) has the molecular formula C15H18ClFN4OS and a molecular weight of 356.85 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID175975998
Molecular FormulaC15H18ClFN4OS
Molecular Weight356.85 g/mol
Exact Mass356.09
IUPAC Name7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCC[C@@H](C)C3)c12
InChIInChI=1S/C15H18ClFN4OS/c1-8-5-4-6-21(7-8)13-9-11(18-15(20-13)23-3)10(17)12(16)19-14(9)22-2/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyMFCSSXSZARPPBP-MRVPVSSYSA-N
XLogP3.78
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
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 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 175975998) is 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine is COc1nc(Cl)c(F)c2nc(SC)nc(N3CCC[C@@H](C)C3)c12.
What is the InChIKey of 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is MFCSSXSZARPPBP-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18ClFN4OS/c1-8-5-4-6-21(7-8)13-9-11(18-15(20-13)23-3)10(17)12(16)19-14(9)22-2/h8H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 356.85 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-methoxy-4-[(3R)-3-methylpiperidin-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 175975998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).