4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide

C25H31N5O2S — CID 159269538

About 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide

4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide (PubChem CID 159269538) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide
• PubChem CID: 159269538
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide
• SMILES: CC(C)CC1CC=CC=C1CNc1nc(Cc2ccc(S(N)(=O)=O)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C25H31N5O2S/c1-17(2)14-19-6-4-5-7-20(19)16-27-25-24-22(12-13-30(24)3)28-23(29-25)15-18-8-10-21(11-9-18)33(26,31)32/h4-5,7-13,17,19H,6,14-16H2,1-3H3,(H2,26,31,32)(H,27,28,29)
• InChIKey: KXNKUAISEXBTIL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide (CID 159269538) is 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide is CC(C)CC1CC=CC=C1CNc1nc(Cc2ccc(S(N)(=O)=O)cc2)nc2ccn(C)c12.

What is the InChIKey of 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

The InChIKey is KXNKUAISEXBTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-17(2)14-19-6-4-5-7-20(19)16-27-25-24-22(12-13-30(24)3)28-23(29-25)15-18-8-10-21(11-9-18)33(26,31)32/h4-5,7-13,17,19H,6,14-16H2,1-3H3,(H2,26,31,32)(H,27,28,29).

What are the key properties of 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide?

4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 465.62 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 159269538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).