MYHAQJLZUQAAHG-PGUFJCEWSA-N

C₄₅H₄₉ClF₃N₇O₅S₃ — CID 51039416

About MYHAQJLZUQAAHG-PGUFJCEWSA-N

MYHAQJLZUQAAHG-PGUFJCEWSA-N (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 Name: MYHAQJLZUQAAHG-PGUFJCEWSA-N
• PubChem CID: 51039416
• Molecular Formula: C₄₅H₄₉ClF₃N₇O₅S₃
• Molecular Weight: 956.58 g/mol
• Exact Mass: 955.26
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: MYHAQJLZUQAAHG-PGUFJCEWSA-N
• XLogP: 8.17
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.58
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of MYHAQJLZUQAAHG-PGUFJCEWSA-N?

The IUPAC name of MYHAQJLZUQAAHG-PGUFJCEWSA-N (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 MYHAQJLZUQAAHG-PGUFJCEWSA-N?

The canonical SMILES for MYHAQJLZUQAAHG-PGUFJCEWSA-N 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 MYHAQJLZUQAAHG-PGUFJCEWSA-N?

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 MYHAQJLZUQAAHG-PGUFJCEWSA-N?

MYHAQJLZUQAAHG-PGUFJCEWSA-N 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 MYHAQJLZUQAAHG-PGUFJCEWSA-N is sourced from PubChem (CID 51039416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51039416 — identifiers, structure, computed properties (public domain)

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