5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C16H17F2N5O2S — CID 29091328

IUPAC5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C16H17F2N5O2S/c1-22-6-4-10(21-22)11-8-9(13(17)18)12-14(19-11)23(5-3-7-25-2)16(26)20-15(12)24/h4,6,8,13H,3,5,7H2,1-2H3,(H,20,24,26)
InChIKeyYWDSEYSSJXZUSU-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.83
Rot. Bonds6

About 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29091328) has the molecular formula C16H17F2N5O2S and a molecular weight of 381.41 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29091328
Molecular FormulaC16H17F2N5O2S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Name5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C16H17F2N5O2S/c1-22-6-4-10(21-22)11-8-9(13(17)18)12-14(19-11)23(5-3-7-25-2)16(26)20-15(12)24/h4,6,8,13H,3,5,7H2,1-2H3,(H,20,24,26)
InChIKeyYWDSEYSSJXZUSU-UHFFFAOYSA-N
XLogP2.83
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29091328) is 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YWDSEYSSJXZUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2S/c1-22-6-4-10(21-22)11-8-9(13(17)18)12-14(19-11)23(5-3-7-25-2)16(26)20-15(12)24/h4,6,8,13H,3,5,7H2,1-2H3,(H,20,24,26).
What are the key properties of 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 381.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29091328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).