ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C24H38N8O4 — CID 142589596

About ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589596) has the molecular formula C24H38N8O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 142589596
• Molecular Formula: C24H38N8O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.30
• IUPAC Name: ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N3CCCC3/C(N)=C/N(N)CC[C@@H](C)NC(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C24H38N8O4/c1-6-35-22(33)17-14-27-32-13-10-20(29-21(17)32)31-11-7-8-19(31)18(25)15-30(26)12-9-16(2)28-23(34)36-24(3,4)5/h10,13-16,19H,6-9,11-12,25-26H2,1-5H3,(H,28,34)/b18-15-/t16-,19?/m1/s1
• InChIKey: HWGLRFONNFFTMO-LRHLCHOSSA-N
• XLogP: 2.15
• TPSA: 153.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589596) is ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCCC3/C(N)=C/N(N)CC[C@@H](C)NC(=O)OC(C)(C)C)nc12.

What is the InChIKey of ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is HWGLRFONNFFTMO-LRHLCHOSSA-N. The full InChI is InChI=1S/C24H38N8O4/c1-6-35-22(33)17-14-27-32-13-10-20(29-21(17)32)31-11-7-8-19(31)18(25)15-30(26)12-9-16(2)28-23(34)36-24(3,4)5/h10,13-16,19H,6-9,11-12,25-26H2,1-5H3,(H,28,34)/b18-15-/t16-,19?/m1/s1.

What are the key properties of ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(Z)-1-amino-2-[amino-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).