tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C33H44N8O6 — CID 171091204

About tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 171091204) has the molecular formula C33H44N8O6 and a molecular weight of 648.77 g/mol. Its IUPAC name is tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 171091204
• Molecular Formula: C33H44N8O6
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.34
• IUPAC Name: tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(N)c4nccn34)c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)CC1
• InChI: InChI=1S/C33H44N8O6/c1-31(2,3)45-28(42)38-15-12-20(13-16-38)40-18-21(23-11-10-22(34)25-35-14-17-39(23)25)24-26(40)36-19-37-27(24)41(29(43)46-32(4,5)6)30(44)47-33(7,8)9/h10-11,14,17-20H,12-13,15-16,34H2,1-9H3
• InChIKey: KLYUWYPPGUYRRO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 159.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 171091204) is tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(N)c4nccn34)c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)CC1.

What is the InChIKey of tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is KLYUWYPPGUYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O6/c1-31(2,3)45-28(42)38-15-12-20(13-16-38)40-18-21(23-11-10-22(34)25-35-14-17-39(23)25)24-26(40)36-19-37-27(24)41(29(43)46-32(4,5)6)30(44)47-33(7,8)9/h10-11,14,17-20H,12-13,15-16,34H2,1-9H3.

What are the key properties of tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 648.77 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(8-aminoimidazo[1,2-a]pyridin-5-yl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171091204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).