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

C44H48ClF4N7O4S3 — CID 88540060

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

N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 88540060) has the molecular formula C44H48ClF4N7O4S3 and a molecular weight of 946.56 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 88540060
• Molecular Formula: C44H48ClF4N7O4S3
• Molecular Weight: 946.56 g/mol
• Exact Mass: 945.26
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4c(F)cccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C44H48ClF4N7O4S3/c1-54(2)21-17-32(28-61-34-7-4-3-5-8-34)52-40-16-15-35(25-42(40)62(57,58)44(47,48)49)63(59,60)53-43-37-20-24-56(27-41(37)50-29-51-43)33-18-22-55(23-19-33)26-38-36(9-6-10-39(38)46)30-11-13-31(45)14-12-30/h3-16,25,29,32-33,52H,17-24,26-28H2,1-2H3,(H,50,51,53)/t32-/m1/s1
• InChIKey: KGSREKFQOUTIEA-JGCGQSQUSA-N
• XLogP: 8.58
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.56
LogP ≤ 5	8.58
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)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 88540060) is N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

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

The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4c(F)cccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F.

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

The InChIKey is KGSREKFQOUTIEA-JGCGQSQUSA-N. The full InChI is InChI=1S/C44H48ClF4N7O4S3/c1-54(2)21-17-32(28-61-34-7-4-3-5-8-34)52-40-16-15-35(25-42(40)62(57,58)44(47,48)49)63(59,60)53-43-37-20-24-56(27-41(37)50-29-51-43)33-18-22-55(23-19-33)26-38-36(9-6-10-39(38)46)30-11-13-31(45)14-12-30/h3-16,25,29,32-33,52H,17-24,26-28H2,1-2H3,(H,50,51,53)/t32-/m1/s1.

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

N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 946.56 g/mol, XLogP of 8.58, 16 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)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 88540060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).