tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate

C34H47N7O5 — CID 167250962

About tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 167250962) has the molecular formula C34H47N7O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate
• PubChem CID: 167250962
• Molecular Formula: C34H47N7O5
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.36
• IUPAC Name: tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate
• SMILES: Cc1cc(OC(C)C)c(NC(=O)c2cnn3cccnc23)cc1CN(C=O)C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C34H47N7O5/c1-23(2)45-30-18-24(3)25(19-29(30)37-32(43)28-20-36-41-13-7-12-35-31(28)41)21-40(22-42)27-10-8-26(9-11-27)38-14-16-39(17-15-38)33(44)46-34(4,5)6/h7,12-13,18-20,22-23,26-27H,8-11,14-17,21H2,1-6H3,(H,37,43)
• InChIKey: MYJTZCJXXBVFBB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 121.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate (CID 167250962) is tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate is Cc1cc(OC(C)C)c(NC(=O)c2cnn3cccnc23)cc1CN(C=O)C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate?

The InChIKey is MYJTZCJXXBVFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N7O5/c1-23(2)45-30-18-24(3)25(19-29(30)37-32(43)28-20-36-41-13-7-12-35-31(28)41)21-40(22-42)27-10-8-26(9-11-27)38-14-16-39(17-15-38)33(44)46-34(4,5)6/h7,12-13,18-20,22-23,26-27H,8-11,14-17,21H2,1-6H3,(H,37,43).

What are the key properties of tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 167250962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).