1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide

C23H27N9O4 — CID 137363630

About 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide

1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 137363630) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 137363630
• Molecular Formula: C23H27N9O4
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.22
• IUPAC Name: 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCCC4C(N)=O)nc4c3cnn4C)c2)cc(OC)c1OC
• InChI: InChI=1S/C23H27N9O4/c1-30-22-14(10-26-30)21(28-23(29-22)32-7-5-6-15(32)20(24)33)27-18-11-31(12-25-18)13-8-16(34-2)19(36-4)17(9-13)35-3/h8-12,15H,5-7H2,1-4H3,(H2,24,33)(H,27,28,29)
• InChIKey: FHUZIKSMARVQDR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 147.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide (CID 137363630) is 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCCC4C(N)=O)nc4c3cnn4C)c2)cc(OC)c1OC.

What is the InChIKey of 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

The InChIKey is FHUZIKSMARVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O4/c1-30-22-14(10-26-30)21(28-23(29-22)32-7-5-6-15(32)20(24)33)27-18-11-31(12-25-18)13-8-16(34-2)19(36-4)17(9-13)35-3/h8-12,15H,5-7H2,1-4H3,(H2,24,33)(H,27,28,29).

What are the key properties of 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide?

1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).