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

C30H40N8O4 — CID 142497953

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

[(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142497953) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is [(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142497953
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: [(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(CC5CCCCC5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H40N8O4/c1-19-26-28(37-12-8-11-21(37)17-39)33-30(34-29(26)38(35-19)15-20-9-6-5-7-10-20)32-25-16-36(18-31-25)22-13-23(40-2)27(42-4)24(14-22)41-3/h13-14,16,18,20-21,39H,5-12,15,17H2,1-4H3,(H,32,33,34)/t21-/m0/s1
• InChIKey: CWLZWTKEOIZHSB-NRFANRHFSA-N
• XLogP: 4.63
• TPSA: 124.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142497953) is [(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(CC5CCCCC5)c4n3)c2)cc(OC)c1OC.

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

The InChIKey is CWLZWTKEOIZHSB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-19-26-28(37-12-8-11-21(37)17-39)33-30(34-29(26)38(35-19)15-20-9-6-5-7-10-20)32-25-16-36(18-31-25)22-13-23(40-2)27(42-4)24(14-22)41-3/h13-14,16,18,20-21,39H,5-12,15,17H2,1-4H3,(H,32,33,34)/t21-/m0/s1.

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

[(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 576.70 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-(cyclohexylmethyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142497953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).