ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C34H48N6O7 — CID 68827831

About ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 68827831) has the molecular formula C34H48N6O7 and a molecular weight of 652.79 g/mol. Its IUPAC name is ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 68827831
• Molecular Formula: C34H48N6O7
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.36
• IUPAC Name: ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(N(C(=O)OC(C)(C)C)c3ccc(OCC)cc3)c(C)c(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
• InChI: InChI=1S/C34H48N6O7/c1-10-44-25-18-16-24(17-19-25)39(32(43)47-34(7,8)9)29-21(3)27(38-28-26(20-35-40(28)29)30(41)45-11-2)36-22-12-14-23(15-13-22)37-31(42)46-33(4,5)6/h16-20,22-23H,10-15H2,1-9H3,(H,36,38)(H,37,42)
• InChIKey: YTXNGQPHDRCAEW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 145.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 68827831) is ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C(=O)OC(C)(C)C)c3ccc(OCC)cc3)c(C)c(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.

What is the InChIKey of ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is YTXNGQPHDRCAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O7/c1-10-44-25-18-16-24(17-19-25)39(32(43)47-34(7,8)9)29-21(3)27(38-28-26(20-35-40(28)29)30(41)45-11-2)36-22-12-14-23(15-13-22)37-31(42)46-33(4,5)6/h16-20,22-23H,10-15H2,1-9H3,(H,36,38)(H,37,42).

What are the key properties of ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 68827831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).