2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole

C17H16FN5OS — CID 139461627

IUPAC2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
SMILESCOc1cc(F)nc(N2CCc3nc(-c4nccs4)ncc3C2C)c1
InChIInChI=1S/C17H16FN5OS/c1-10-12-9-20-16(17-19-4-6-25-17)21-13(12)3-5-23(10)15-8-11(24-2)7-14(18)22-15/h4,6-10H,3,5H2,1-2H3
InChIKeyJBWKCUYRMHRBBI-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.27
Rot. Bonds3

About 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole

2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole (PubChem CID 139461627) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
PubChem CID139461627
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC Name2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole
SMILESCOc1cc(F)nc(N2CCc3nc(-c4nccs4)ncc3C2C)c1
InChIInChI=1S/C17H16FN5OS/c1-10-12-9-20-16(17-19-4-6-25-17)21-13(12)3-5-23(10)15-8-11(24-2)7-14(18)22-15/h4,6-10H,3,5H2,1-2H3
InChIKeyJBWKCUYRMHRBBI-UHFFFAOYSA-N
XLogP3.27
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole (CID 139461627) is 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole is COc1cc(F)nc(N2CCc3nc(-c4nccs4)ncc3C2C)c1.
What is the InChIKey of 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
The InChIKey is JBWKCUYRMHRBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-10-12-9-20-16(17-19-4-6-25-17)21-13(12)3-5-23(10)15-8-11(24-2)7-14(18)22-15/h4,6-10H,3,5H2,1-2H3.
What are the key properties of 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole?
2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole has a molecular weight of 357.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-fluoro-4-methoxy-2-pyridinyl)-5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 139461627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).