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

C45H51ClF3N7O4S3 — CID 87251403

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

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 87251403) has the molecular formula C45H51ClF3N7O4S3 and a molecular weight of 942.60 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 87251403
• Molecular Formula: C45H51ClF3N7O4S3
• Molecular Weight: 942.60 g/mol
• Exact Mass: 941.28
• IUPAC Name: N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CC(C[C@@H](Sc1ccccc1)N(C)C)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)C(C)C2)C3)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C45H51ClF3N7O4S3/c1-30(24-43(54(3)4)61-36-11-6-5-7-12-36)52-40-19-18-37(26-42(40)62(57,58)45(47,48)49)63(59,60)53-44-39-21-23-56(28-41(39)50-29-51-44)35-20-22-55(31(2)25-35)27-33-10-8-9-13-38(33)32-14-16-34(46)17-15-32/h5-19,26,29-31,35,43,52H,20-25,27-28H2,1-4H3,(H,50,51,53)/t30?,31?,35?,43-/m1/s1
• InChIKey: JCSJVXAPBRQQQH-VWMHTSSKSA-N
• XLogP: 9.17
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.60
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 87251403) is N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

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

The canonical SMILES for N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(C[C@@H](Sc1ccccc1)N(C)C)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)C(C)C2)C3)cc1S(=O)(=O)C(F)(F)F.

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

The InChIKey is JCSJVXAPBRQQQH-VWMHTSSKSA-N. The full InChI is InChI=1S/C45H51ClF3N7O4S3/c1-30(24-43(54(3)4)61-36-11-6-5-7-12-36)52-40-19-18-37(26-42(40)62(57,58)45(47,48)49)63(59,60)53-44-39-21-23-56(28-41(39)50-29-51-44)35-20-22-55(31(2)25-35)27-33-10-8-9-13-38(33)32-14-16-34(46)17-15-32/h5-19,26,29-31,35,43,52H,20-25,27-28H2,1-4H3,(H,50,51,53)/t30?,31?,35?,43-/m1/s1.

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

N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 942.60 g/mol, XLogP of 9.17, 15 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]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(4R)-4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 87251403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).