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

C45H50ClF4N7O4S3 — CID 123265588

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

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 123265588) has the molecular formula C45H50ClF4N7O4S3 and a molecular weight of 960.59 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 123265588
• Molecular Formula: C45H50ClF4N7O4S3
• Molecular Weight: 960.59 g/mol
• Exact Mass: 959.27
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CN(C)CCC(CNc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F)CSc1ccc(F)cc1
• InChI: InChI=1S/C45H50ClF4N7O4S3/c1-55(2)21-17-31(29-62-37-13-11-35(47)12-14-37)26-51-41-16-15-38(25-43(41)63(58,59)45(48,49)50)64(60,61)54-44-40-20-24-57(28-42(40)52-30-53-44)36-18-22-56(23-19-36)27-33-5-3-4-6-39(33)32-7-9-34(46)10-8-32/h3-16,25,30-31,36,51H,17-24,26-29H2,1-2H3,(H,52,53,54)
• InChIKey: VEUKACLAOZPBFG-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.59
LogP ≤ 5	8.83
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)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 123265588) is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

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

The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN(C)CCC(CNc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F)CSc1ccc(F)cc1.

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

The InChIKey is VEUKACLAOZPBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF4N7O4S3/c1-55(2)21-17-31(29-62-37-13-11-35(47)12-14-37)26-51-41-16-15-38(25-43(41)63(58,59)45(48,49)50)64(60,61)54-44-40-20-24-57(28-42(40)52-30-53-44)36-18-22-56(23-19-36)27-33-5-3-4-6-39(33)32-7-9-34(46)10-8-32/h3-16,25,30-31,36,51H,17-24,26-29H2,1-2H3,(H,52,53,54).

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

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 960.59 g/mol, XLogP of 8.83, 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)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-2-[(4-fluorophenyl)sulfanylmethyl]butyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 123265588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).