6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

C28H28ClF3N6O2S — CID 164918709

About 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918709) has the molecular formula C28H28ClF3N6O2S and a molecular weight of 605.09 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918709
• Molecular Formula: C28H28ClF3N6O2S
• Molecular Weight: 605.09 g/mol
• Exact Mass: 604.16
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C28H28ClF3N6O2S/c1-17(20-9-6-10-21(24(20)30)26(31)32)33-27-22-15-23(25(29)36-28(22)35-18(2)34-27)41(39,40)38-13-11-37(12-14-38)16-19-7-4-3-5-8-19/h3-10,15,17,26H,11-14,16H2,1-2H3,(H,33,34,35,36)/t17-/m1/s1
• InChIKey: RLEUNDOPFMWZCZ-QGZVFWFLSA-N
• XLogP: 5.74
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164918709) is 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)nc2n1.

What is the InChIKey of 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is RLEUNDOPFMWZCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28ClF3N6O2S/c1-17(20-9-6-10-21(24(20)30)26(31)32)33-27-22-15-23(25(29)36-28(22)35-18(2)34-27)41(39,40)38-13-11-37(12-14-38)16-19-7-4-3-5-8-19/h3-10,15,17,26H,11-14,16H2,1-2H3,(H,33,34,35,36)/t17-/m1/s1.

What are the key properties of 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 605.09 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)sulfonyl-7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).