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

C44H49BrF3N7O4S3 — CID 87251396

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

N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 87251396) has the molecular formula C44H49BrF3N7O4S3 and a molecular weight of 973.02 g/mol. Its IUPAC name is N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 87251396
• Molecular Formula: C44H49BrF3N7O4S3
• Molecular Weight: 973.02 g/mol
• Exact Mass: 971.21
• IUPAC Name: N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CC(CC(Sc1ccccc1)N(C)C)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Br)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C44H49BrF3N7O4S3/c1-30(25-42(53(2)3)60-35-10-5-4-6-11-35)51-39-18-17-36(26-41(39)61(56,57)44(46,47)48)62(58,59)52-43-38-21-24-55(28-40(38)49-29-50-43)34-19-22-54(23-20-34)27-32-9-7-8-12-37(32)31-13-15-33(45)16-14-31/h4-18,26,29-30,34,42,51H,19-25,27-28H2,1-3H3,(H,49,50,52)
• InChIKey: MPXODQBIKRFPTQ-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.02
LogP ≤ 5	8.89
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-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 87251396) is N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

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

The canonical SMILES for N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(CC(Sc1ccccc1)N(C)C)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Br)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F.

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

The InChIKey is MPXODQBIKRFPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49BrF3N7O4S3/c1-30(25-42(53(2)3)60-35-10-5-4-6-11-35)51-39-18-17-36(26-41(39)61(56,57)44(46,47)48)62(58,59)52-43-38-21-24-55(28-40(38)49-29-50-43)34-19-22-54(23-20-34)27-32-9-7-8-12-37(32)31-13-15-33(45)16-14-31/h4-18,26,29-30,34,42,51H,19-25,27-28H2,1-3H3,(H,49,50,52).

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

N-[7-[1-[[2-(4-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 973.02 g/mol, XLogP of 8.89, 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-bromophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-4-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 87251396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).