N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C48H61ClF3N7O4S3 — CID 88540135

About N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 88540135) has the molecular formula C48H61ClF3N7O4S3 and a molecular weight of 989.72 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 88540135
• Molecular Formula: C48H61ClF3N7O4S3
• Molecular Weight: 989.72 g/mol
• Exact Mass: 988.37
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: [2H]C1(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CCN(CC2=C(c3ccc(Cl)cc3)CC(C)(C)CC2)CC1
• InChI: InChI=1S/C48H61ClF3N7O4S3/c1-33(2)57(5)23-18-37(31-64-39-9-7-6-8-10-39)55-43-16-15-40(27-45(43)65(60,61)48(50,51)52)66(62,63)56-46-41-21-26-59(30-44(41)53-32-54-46)38-19-24-58(25-20-38)29-35-17-22-47(3,4)28-42(35)34-11-13-36(49)14-12-34/h6-16,27,32-33,37-38,55H,17-26,28-31H2,1-5H3,(H,53,54,56)/t37-/m1/s1/i38D
• InChIKey: RUBISUSDKRYMLP-ABFLZPMDSA-N
• XLogP: 10.01
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.72
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 88540135) is N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is [2H]C1(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CCN(CC2=C(c3ccc(Cl)cc3)CC(C)(C)CC2)CC1.

What is the InChIKey of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is RUBISUSDKRYMLP-ABFLZPMDSA-N. The full InChI is InChI=1S/C48H61ClF3N7O4S3/c1-33(2)57(5)23-18-37(31-64-39-9-7-6-8-10-39)55-43-16-15-40(27-45(43)65(60,61)48(50,51)52)66(62,63)56-46-41-21-26-59(30-44(41)53-32-54-46)38-19-24-58(25-20-38)29-35-17-22-47(3,4)28-42(35)34-11-13-36(49)14-12-34/h6-16,27,32-33,37-38,55H,17-26,28-31H2,1-5H3,(H,53,54,56)/t37-/m1/s1/i38D.

What are the key properties of N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 989.72 g/mol, XLogP of 10.01, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-deuteriopiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 88540135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).