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

C47H50ClF6N7O5S3 — CID 75603901

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

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 75603901) has the molecular formula C47H50ClF6N7O5S3 and a molecular weight of 1038.60 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 75603901
• Molecular Formula: C47H50ClF6N7O5S3
• Molecular Weight: 1038.60 g/mol
• Exact Mass: 1037.26
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1nc(C(F)(F)F)nc2c1CCN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C47H50ClF6N7O5S3/c48-34-12-10-32(11-13-34)39-9-5-4-6-33(39)29-60-21-17-36(18-22-60)61-23-19-40-42(30-61)56-45(46(49,50)51)57-44(40)58-69(64,65)38-14-15-41(43(28-38)68(62,63)47(52,53)54)55-35(16-20-59-24-26-66-27-25-59)31-67-37-7-2-1-3-8-37/h1-15,28,35-36,55H,16-27,29-31H2,(H,56,57,58)
• InChIKey: TZLZSMLLOXVZEI-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.60
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 75603901) is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

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

The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is O=S(=O)(Nc1nc(C(F)(F)F)nc2c1CCN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.

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

The InChIKey is TZLZSMLLOXVZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClF6N7O5S3/c48-34-12-10-32(11-13-34)39-9-5-4-6-33(39)29-60-21-17-36(18-22-60)61-23-19-40-42(30-61)56-45(46(49,50)51)57-44(40)58-69(64,65)38-14-15-41(43(28-38)68(62,63)47(52,53)54)55-35(16-20-59-24-26-66-27-25-59)31-67-37-7-2-1-3-8-37/h1-15,28,35-36,55H,16-27,29-31H2,(H,56,57,58).

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

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 1038.60 g/mol, XLogP of 9.23, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 75603901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).