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

C44H46ClF4N7O5S3 — CID 71716172

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

N-[7-[1-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 71716172) has the molecular formula C44H46ClF4N7O5S3 and a molecular weight of 960.54 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[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)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 71716172
• Molecular Formula: C44H46ClF4N7O5S3
• Molecular Weight: 960.54 g/mol
• Exact Mass: 959.23
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[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(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3=O)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C44H46ClF4N7O5S3/c1-54(2)20-16-33(27-62-35-6-4-3-5-7-35)52-39-15-13-36(25-40(39)63(58,59)44(47,48)49)64(60,61)53-42-38-19-23-56(43(57)41(38)50-28-51-42)34-17-21-55(22-18-34)26-30-24-32(46)12-14-37(30)29-8-10-31(45)11-9-29/h3-15,24-25,28,33-34,52H,16-23,26-27H2,1-2H3,(H,50,51,53)/t33-/m1/s1
• InChIKey: DFZMGDUTZZMZJF-MGBGTMOVSA-N
• XLogP: 8.22
• TPSA: 144.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.54
LogP ≤ 5	8.22
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)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[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)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 71716172) is N-[7-[1-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[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)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[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)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[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(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3=O)cc1S(=O)(=O)C(F)(F)F.

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

The InChIKey is DFZMGDUTZZMZJF-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H46ClF4N7O5S3/c1-54(2)20-16-33(27-62-35-6-4-3-5-7-35)52-39-15-13-36(25-40(39)63(58,59)44(47,48)49)64(60,61)53-42-38-19-23-56(43(57)41(38)50-28-51-42)34-17-21-55(22-18-34)26-30-24-32(46)12-14-37(30)29-8-10-31(45)11-9-29/h3-15,24-25,28,33-34,52H,16-23,26-27H2,1-2H3,(H,50,51,53)/t33-/m1/s1.

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

N-[7-[1-[[2-(4-chlorophenyl)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 960.54 g/mol, XLogP of 8.22, 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)-5-fluorophenyl]methyl]piperidin-4-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 71716172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).