4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C29H32F4N8O4S2 — CID 24959286

About 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 24959286) has the molecular formula C29H32F4N8O4S2 and a molecular weight of 696.75 g/mol. Its IUPAC name is 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 24959286
• Molecular Formula: C29H32F4N8O4S2
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.19
• IUPAC Name: 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• SMILES: CC(C)N1CCN(S(=O)(=O)c2cc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)ccc2F)CC1
• InChI: InChI=1S/C29H32F4N8O4S2/c1-18(2)40-11-13-41(14-12-40)47(44,45)25-15-20(5-8-22(25)30)23-9-10-24-26(37-23)27(36-17-29(31,32)33)39-28(38-24)35-16-19-3-6-21(7-4-19)46(34,42)43/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,34,42,43)(H2,35,36,38,39)
• InChIKey: VVVDGQCXICICMZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 163.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 24959286) is 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is CC(C)N1CCN(S(=O)(=O)c2cc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)ccc2F)CC1.

What is the InChIKey of 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

The InChIKey is VVVDGQCXICICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N8O4S2/c1-18(2)40-11-13-41(14-12-40)47(44,45)25-15-20(5-8-22(25)30)23-9-10-24-26(37-23)27(36-17-29(31,32)33)39-28(38-24)35-16-19-3-6-21(7-4-19)46(34,42)43/h3-10,15,18H,11-14,16-17H2,1-2H3,(H2,34,42,43)(H2,35,36,38,39).

What are the key properties of 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?

4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 696.75 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 24959286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).