N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide

C26H28ClN5O3S — CID 167675513

About N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide

N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167675513) has the molecular formula C26H28ClN5O3S and a molecular weight of 526.06 g/mol. Its IUPAC name is N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 167675513
• Molecular Formula: C26H28ClN5O3S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide
• SMILES: CCCOc1c(Cl)cc(C(C)(C)c2ccc(N3Cc4cnc(NS(C)(=O)=O)nc4C3)cc2)cc1C#N
• InChI: InChI=1S/C26H28ClN5O3S/c1-5-10-35-24-17(13-28)11-20(12-22(24)27)26(2,3)19-6-8-21(9-7-19)32-15-18-14-29-25(30-23(18)16-32)31-36(4,33)34/h6-9,11-12,14H,5,10,15-16H2,1-4H3,(H,29,30,31)
• InChIKey: QLQQJJSYGGVLHX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide (CID 167675513) is N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(N3Cc4cnc(NS(C)(=O)=O)nc4C3)cc2)cc1C#N.

What is the InChIKey of N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is QLQQJJSYGGVLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S/c1-5-10-35-24-17(13-28)11-20(12-22(24)27)26(2,3)19-6-8-21(9-7-19)32-15-18-14-29-25(30-23(18)16-32)31-36(4,33)34/h6-9,11-12,14H,5,10,15-16H2,1-4H3,(H,29,30,31).

What are the key properties of N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide?

N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 526.06 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167675513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).