[(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C30H39N7O4 — CID 142498719

About [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498719) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498719
• Molecular Formula: C30H39N7O4
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.31
• IUPAC Name: [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H39N7O4/c1-39-24-14-22(15-25(40-2)27(24)41-3)36-17-26(31-19-36)32-28-23-11-13-35(16-20-8-5-4-6-9-20)29(23)34-30(33-28)37-12-7-10-21(37)18-38/h11,13-15,17,19-21,38H,4-10,12,16,18H2,1-3H3,(H,32,33,34)/t21-/m0/s1
• InChIKey: FORKAQHOSJLVBL-NRFANRHFSA-N
• XLogP: 4.93
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 142498719) is [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is FORKAQHOSJLVBL-NRFANRHFSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-39-24-14-22(15-25(40-2)27(24)41-3)36-17-26(31-19-36)32-28-23-11-13-35(16-20-8-5-4-6-9-20)29(23)34-30(33-28)37-12-7-10-21(37)18-38/h11,13-15,17,19-21,38H,4-10,12,16,18H2,1-3H3,(H,32,33,34)/t21-/m0/s1.

What are the key properties of [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 561.69 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-(cyclohexylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).