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

C16H17F2N5OS — CID 29090374

IUPAC1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C16H17F2N5OS/c1-4-8(2)23-14-12(15(24)20-16(23)25)9(13(17)18)7-11(19-14)10-5-6-22(3)21-10/h5-8,13H,4H2,1-3H3,(H,20,24,25)/t8-/m1/s1
InChIKeyRFHDSCISDYKTGS-MRVPVSSYSA-N
MW365.41 g/mol
LogP3.76
Rot. Bonds4

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

1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090374) has the molecular formula C16H17F2N5OS and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090374
Molecular FormulaC16H17F2N5OS
Molecular Weight365.41 g/mol
Exact Mass365.11
IUPAC Name1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C16H17F2N5OS/c1-4-8(2)23-14-12(15(24)20-16(23)25)9(13(17)18)7-11(19-14)10-5-6-22(3)21-10/h5-8,13H,4H2,1-3H3,(H,20,24,25)/t8-/m1/s1
InChIKeyRFHDSCISDYKTGS-MRVPVSSYSA-N
XLogP3.76
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 51854415
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096239
1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 44823590
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090538
5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29091328
5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090754
5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090648
1-[(2R)-butan-2-yl]-7-(1-methylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29096137
1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 51854426
5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096285
7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823560
7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090535

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090374) is 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21.
What is the InChIKey of 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is RFHDSCISDYKTGS-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H17F2N5OS/c1-4-8(2)23-14-12(15(24)20-16(23)25)9(13(17)18)7-11(19-14)10-5-6-22(3)21-10/h5-8,13H,4H2,1-3H3,(H,20,24,25)/t8-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 365.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).