4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C29H38N8O5 — CID 142497915

About 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 142497915) has the molecular formula C29H38N8O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• PubChem CID: 142497915
• Molecular Formula: C29H38N8O5
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.30
• IUPAC Name: 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCC(O)CC5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H38N8O5/c1-17-25-27(36-11-5-6-19(36)15-38)32-29(33-28(25)37(34-17)18-7-9-21(39)10-8-18)31-24-14-35(16-30-24)20-12-22(40-2)26(42-4)23(13-20)41-3/h12-14,16,18-19,21,38-39H,5-11,15H2,1-4H3,(H,31,32,33)/t18?,19-,21?/m0/s1
• InChIKey: TTYRZNLMDFOOBS-SCCNAQOGSA-N
• XLogP: 3.53
• TPSA: 144.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The IUPAC name of 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 142497915) is 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCC(O)CC5)c4n3)c2)cc(OC)c1OC.

What is the InChIKey of 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The InChIKey is TTYRZNLMDFOOBS-SCCNAQOGSA-N. The full InChI is InChI=1S/C29H38N8O5/c1-17-25-27(36-11-5-6-19(36)15-38)32-29(33-28(25)37(34-17)18-7-9-21(39)10-8-18)31-24-14-35(16-30-24)20-12-22(40-2)26(42-4)23(13-20)41-3/h12-14,16,18-19,21,38-39H,5-11,15H2,1-4H3,(H,31,32,33)/t18?,19-,21?/m0/s1.

What are the key properties of 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 578.67 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 142497915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).