6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C27H32F2N6O4 — CID 167214231

About 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214231) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 167214231
• Molecular Formula: C27H32F2N6O4
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc4cc(OC(F)F)c(=O)n([C@@H]5CCC[C@@]5(C)O)c4n3)cc2)C(=O)C1
• InChI: InChI=1S/C27H32F2N6O4/c1-27(38)11-4-5-21(27)35-23-16(13-20(24(35)37)39-25(28)29)15-30-26(32-23)31-17-6-8-18(9-7-17)34-12-10-19(33(2)3)14-22(34)36/h6-9,13,15,19,21,25,38H,4-5,10-12,14H2,1-3H3,(H,30,31,32)/t19?,21-,27-/m1/s1
• InChIKey: BUABCOIVWJIOAA-DRHYOLIFSA-N
• XLogP: 3.67
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 167214231) is 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is CN(C)C1CCN(c2ccc(Nc3ncc4cc(OC(F)F)c(=O)n([C@@H]5CCC[C@@]5(C)O)c4n3)cc2)C(=O)C1.

What is the InChIKey of 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BUABCOIVWJIOAA-DRHYOLIFSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-27(38)11-4-5-21(27)35-23-16(13-20(24(35)37)39-25(28)29)15-30-26(32-23)31-17-6-8-18(9-7-17)34-12-10-19(33(2)3)14-22(34)36/h6-9,13,15,19,21,25,38H,4-5,10-12,14H2,1-3H3,(H,30,31,32)/t19?,21-,27-/m1/s1.

What are the key properties of 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 542.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).