6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

C28H29F3N6O3S — CID 164918378

About 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164918378) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164918378
• Molecular Formula: C28H29F3N6O3S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.20
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2n1
• InChI: InChI=1S/C28H29F3N6O3S/c1-17(20-9-6-10-21(24(20)29)25(30)31)32-26-22-15-23(28(38)35-27(22)34-18(2)33-26)41(39,40)37-13-11-36(12-14-37)16-19-7-4-3-5-8-19/h3-10,15,17,25H,11-14,16H2,1-2H3,(H2,32,33,34,35,38)/t17-/m1/s1
• InChIKey: FIWDVXQPULRKLR-QGZVFWFLSA-N
• XLogP: 4.38
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 164918378) is 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2n1.

What is the InChIKey of 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FIWDVXQPULRKLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29F3N6O3S/c1-17(20-9-6-10-21(24(20)29)25(30)31)32-26-22-15-23(28(38)35-27(22)34-18(2)33-26)41(39,40)37-13-11-36(12-14-37)16-19-7-4-3-5-8-19/h3-10,15,17,25H,11-14,16H2,1-2H3,(H2,32,33,34,35,38)/t17-/m1/s1.

What are the key properties of 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?

6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 586.64 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164918378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).