6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C25H30F2N6O6S — CID 167214443

About 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214443) has the molecular formula C25H30F2N6O6S and a molecular weight of 580.61 g/mol. Its IUPAC name is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 167214443
• Molecular Formula: C25H30F2N6O6S
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.19
• IUPAC Name: 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1ncccc1S(=O)(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
• InChI: InChI=1S/C25H30F2N6O6S/c1-25(35)9-3-6-19(25)33-20-15(13-17(22(33)34)39-23(26)27)14-29-24(31-20)30-16-7-11-32(12-8-16)40(36,37)18-5-4-10-28-21(18)38-2/h4-5,10,13-14,16,19,23,35H,3,6-9,11-12H2,1-2H3,(H,29,30,31)/t19-,25-/m1/s1
• InChIKey: UQRORCZWBXCXRH-KBMIEXCESA-N
• XLogP: 2.54
• TPSA: 148.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 167214443) is 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is COc1ncccc1S(=O)(=O)N1CCC(Nc2ncc3cc(OC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1.

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

The InChIKey is UQRORCZWBXCXRH-KBMIEXCESA-N. The full InChI is InChI=1S/C25H30F2N6O6S/c1-25(35)9-3-6-19(25)33-20-15(13-17(22(33)34)39-23(26)27)14-29-24(31-20)30-16-7-11-32(12-8-16)40(36,37)18-5-4-10-28-21(18)38-2/h4-5,10,13-14,16,19,23,35H,3,6-9,11-12H2,1-2H3,(H,29,30,31)/t19-,25-/m1/s1.

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

6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 580.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(2-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).