6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

About 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166904044) has the molecular formula C24H33F2N5O4S and a molecular weight of 525.62 g/mol. Its IUPAC name is 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID	166904044
Molecular Formula	C24H33F2N5O4S
Molecular Weight	525.62 g/mol
Exact Mass	525.22
IUPAC Name	6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILES	CC(C)=CCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChI	InChI=1S/C24H33F2N5O4S/c1-15(2)8-12-36(34,35)30-10-6-17(7-11-30)28-23-27-14-16-13-18(20(25)26)22(32)31(21(16)29-23)19-5-4-9-24(19,3)33/h8,13-14,17,19-20,33H,4-7,9-12H2,1-3H3,(H,27,28,29)/t19-,24-/m1/s1
InChIKey	LQLRUNNZNZFXCN-NTKDMRAZSA-N
XLogP	3.38
TPSA	117.42 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 166904044) is 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is CC(C)=CCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1.

What is the InChIKey of 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LQLRUNNZNZFXCN-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H33F2N5O4S/c1-15(2)8-12-36(34,35)30-10-6-17(7-11-30)28-23-27-14-16-13-18(20(25)26)22(32)31(21(16)29-23)19-5-4-9-24(19,3)33/h8,13-14,17,19-20,33H,4-7,9-12H2,1-3H3,(H,27,28,29)/t19-,24-/m1/s1.

What are the key properties of 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 525.62 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166904044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).