N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C45H49ClF3N7O5S3 — CID 51039416

IUPACN-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc2c1CN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C45H49ClF3N7O5S3/c46-34-12-10-32(11-13-34)39-9-5-4-6-33(39)27-55-20-17-36(18-21-55)56-28-40-42(29-56)50-31-51-44(40)53-64(59,60)38-14-15-41(43(26-38)63(57,58)45(47,48)49)52-35(16-19-54-22-24-61-25-23-54)30-62-37-7-2-1-3-8-37/h1-15,26,31,35-36,52H,16-25,27-30H2,(H,50,51,53)/t35-/m1/s1
InChIKeyMYHAQJLZUQAAHG-PGUFJCEWSA-N
MW956.58 g/mol
LogP8.17
Rot. Bonds16

About N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 51039416) has the molecular formula C45H49ClF3N7O5S3 and a molecular weight of 956.58 g/mol. Its IUPAC name is N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID51039416
Molecular FormulaC45H49ClF3N7O5S3
Molecular Weight956.58 g/mol
Exact Mass955.26
IUPAC NameN-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnc2c1CN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C45H49ClF3N7O5S3/c46-34-12-10-32(11-13-34)39-9-5-4-6-33(39)27-55-20-17-36(18-21-55)56-28-40-42(29-56)50-31-51-44(40)53-64(59,60)38-14-15-41(43(26-38)63(57,58)45(47,48)49)52-35(16-19-54-22-24-61-25-23-54)30-62-37-7-2-1-3-8-37/h1-15,26,31,35-36,52H,16-25,27-30H2,(H,50,51,53)/t35-/m1/s1
InChIKeyMYHAQJLZUQAAHG-PGUFJCEWSA-N
XLogP8.17
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.58
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 51039416) is N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is O=S(=O)(Nc1ncnc2c1CN(C1CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC1)C2)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is MYHAQJLZUQAAHG-PGUFJCEWSA-N. The full InChI is InChI=1S/C45H49ClF3N7O5S3/c46-34-12-10-32(11-13-34)39-9-5-4-6-33(39)27-55-20-17-36(18-21-55)56-28-40-42(29-56)50-31-51-44(40)53-64(59,60)38-14-15-41(43(26-38)63(57,58)45(47,48)49)52-35(16-19-54-22-24-61-25-23-54)30-62-37-7-2-1-3-8-37/h1-15,26,31,35-36,52H,16-25,27-30H2,(H,50,51,53)/t35-/m1/s1.
What are the key properties of N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 956.58 g/mol, XLogP of 8.17, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 51039416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).