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

C44H48Cl2F3N7O4S3 — CID 71719220

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

N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 71719220) has the molecular formula C44H48Cl2F3N7O4S3 and a molecular weight of 963.01 g/mol. Its IUPAC name is N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 71719220
• Molecular Formula: C44H48Cl2F3N7O4S3
• Molecular Weight: 963.01 g/mol
• Exact Mass: 961.23
• IUPAC Name: N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[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)Nc2nc(Cl)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C44H48Cl2F3N7O4S3/c1-54(2)22-18-33(29-61-35-9-4-3-5-10-35)50-39-17-16-36(26-41(39)62(57,58)44(47,48)49)63(59,60)53-42-38-21-25-56(28-40(38)51-43(46)52-42)34-19-23-55(24-20-34)27-31-8-6-7-11-37(31)30-12-14-32(45)15-13-30/h3-17,26,33-34,50H,18-25,27-29H2,1-2H3,(H,51,52,53)/t33-/m1/s1
• InChIKey: YFPNPFXDGIEWEL-MGBGTMOVSA-N
• XLogP: 9.09
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.01
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 71719220) is N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[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-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[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)Nc2nc(Cl)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F.

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

The InChIKey is YFPNPFXDGIEWEL-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H48Cl2F3N7O4S3/c1-54(2)22-18-33(29-61-35-9-4-3-5-10-35)50-39-17-16-36(26-41(39)62(57,58)44(47,48)49)63(59,60)53-42-38-21-25-56(28-40(38)51-43(46)52-42)34-19-23-55(24-20-34)27-31-8-6-7-11-37(31)30-12-14-32(45)15-13-30/h3-17,26,33-34,50H,18-25,27-29H2,1-2H3,(H,51,52,53)/t33-/m1/s1.

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

N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 963.01 g/mol, XLogP of 9.09, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 71719220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).