[(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol

C29H38N8O4 — CID 142497895

About [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (PubChem CID 142497895) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142497895
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4c3cnn4CC3CCCCC3)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H38N8O4/c1-39-23-12-21(13-24(40-2)26(23)41-3)35-16-25(30-18-35)32-27-22-14-31-37(15-19-8-5-4-6-9-19)28(22)34-29(33-27)36-11-7-10-20(36)17-38/h12-14,16,18-20,38H,4-11,15,17H2,1-3H3,(H,32,33,34)/t20-/m1/s1
• InChIKey: BUKQMXSPXMMXCA-HXUWFJFHSA-N
• XLogP: 4.32
• TPSA: 124.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (CID 142497895) is [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4c3cnn4CC3CCCCC3)c2)cc(OC)c1OC.

What is the InChIKey of [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

The InChIKey is BUKQMXSPXMMXCA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-39-23-12-21(13-24(40-2)26(23)41-3)35-16-25(30-18-35)32-27-22-14-31-37(15-19-8-5-4-6-9-19)28(22)34-29(33-27)36-11-7-10-20(36)17-38/h12-14,16,18-20,38H,4-11,15,17H2,1-3H3,(H,32,33,34)/t20-/m1/s1.

What are the key properties of [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

[(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol has a molecular weight of 562.68 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[1-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142497895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).