6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C29H29F2N9O5S2 — CID 164925469

About 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925469) has the molecular formula C29H29F2N9O5S2 and a molecular weight of 685.74 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925469
• Molecular Formula: C29H29F2N9O5S2
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.17
• IUPAC Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ccc(S(=O)(=O)n2cncn2)cc1-c1ccc(Cn2c(=O)c(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc32)cn1
• InChI: InChI=1S/C29H29F2N9O5S2/c1-18-3-5-22(47(44,45)40-17-32-16-35-40)12-23(18)25-6-4-19(13-33-25)15-39-27-20(11-24(26(30)31)28(39)41)14-34-29(37-27)36-21-7-9-38(10-8-21)46(2,42)43/h3-6,11-14,16-17,21,26H,7-10,15H2,1-2H3,(H,34,36,37)
• InChIKey: UVLHYPDABUICKX-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 174.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925469) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(S(=O)(=O)n2cncn2)cc1-c1ccc(Cn2c(=O)c(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc32)cn1.

What is the InChIKey of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UVLHYPDABUICKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N9O5S2/c1-18-3-5-22(47(44,45)40-17-32-16-35-40)12-23(18)25-6-4-19(13-33-25)15-39-27-20(11-24(26(30)31)28(39)41)14-34-29(37-27)36-21-7-9-38(10-8-21)46(2,42)43/h3-6,11-14,16-17,21,26H,7-10,15H2,1-2H3,(H,34,36,37).

What are the key properties of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 685.74 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[2-methyl-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).