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

C26H33N7O4 — CID 142498432

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

[(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498432) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is [(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498432
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: [(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccn(C(C)C)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H33N7O4/c1-16(2)32-10-8-19-24(32)29-26(30-25(19)33-9-6-7-17(33)14-34)28-22-13-31(15-27-22)18-11-20(35-3)23(37-5)21(12-18)36-4/h8,10-13,15-17,34H,6-7,9,14H2,1-5H3,(H,28,29,30)/t17-/m0/s1
• InChIKey: QVKLLMNJQWQZDY-KRWDZBQOSA-N
• XLogP: 3.93
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498432) is [(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccn(C(C)C)c4n3)c2)cc(OC)c1OC.

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

The InChIKey is QVKLLMNJQWQZDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-16(2)32-10-8-19-24(32)29-26(30-25(19)33-9-6-7-17(33)14-34)28-22-13-31(15-27-22)18-11-20(35-3)23(37-5)21(12-18)36-4/h8,10-13,15-17,34H,6-7,9,14H2,1-5H3,(H,28,29,30)/t17-/m0/s1.

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

[(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 507.60 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-propan-2-yl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).