5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine

C29H31N7O5S — CID 137363272

About 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine

5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 137363272) has the molecular formula C29H31N7O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine
• PubChem CID: 137363272
• Molecular Formula: C29H31N7O5S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.21
• IUPAC Name: 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCCC4)c4c(ccn4S(=O)(=O)c4ccc(C)cc4)n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H31N7O5S/c1-19-7-9-21(10-8-19)42(37,38)36-14-11-22-26(36)28(34-12-5-6-13-34)33-29(31-22)32-25-17-35(18-30-25)20-15-23(39-2)27(41-4)24(16-20)40-3/h7-11,14-18H,5-6,12-13H2,1-4H3,(H,31,32,33)
• InChIKey: NOXKMNAPOPDJRX-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 125.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine?

The IUPAC name of 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine (CID 137363272) is 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine is COc1cc(-n2cnc(Nc3nc(N4CCCC4)c4c(ccn4S(=O)(=O)c4ccc(C)cc4)n3)c2)cc(OC)c1OC.

What is the InChIKey of 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine?

The InChIKey is NOXKMNAPOPDJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5S/c1-19-7-9-21(10-8-19)42(37,38)36-14-11-22-26(36)28(34-12-5-6-13-34)33-29(31-22)32-25-17-35(18-30-25)20-15-23(39-2)27(41-4)24(16-20)40-3/h7-11,14-18H,5-6,12-13H2,1-4H3,(H,31,32,33).

What are the key properties of 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine?

5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 589.68 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 137363272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).