N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide

C45H51N13O6 — CID 178169995

About N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide

N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide (PubChem CID 178169995) has the molecular formula C45H51N13O6 and a molecular weight of 869.99 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide
• PubChem CID: 178169995
• Molecular Formula: C45H51N13O6
• Molecular Weight: 869.99 g/mol
• Exact Mass: 869.41
• IUPAC Name: N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide
• SMILES: CN(C(=O)c1cccc(NC(=O)CCCCN(N)/C=C(\N)CNC(=O)C2CN(c3ncnc4ccccc34)CCN2Cc2cnn(-c3ccccc3)c2)c1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C45H51N13O6/c1-54(38-17-18-41(61)53-44(38)63)45(64)33-13-9-15-37(35(33)28-59)52-40(60)16-7-8-19-57(47)26-31(46)23-48-43(62)39-27-56(42-34-12-5-6-14-36(34)49-29-50-42)21-20-55(39)24-30-22-51-58(25-30)32-10-3-2-4-11-32/h2-6,9-15,22,25-26,28-29,38-39H,7-8,16-21,23-24,27,46-47H2,1H3,(H,48,62)(H,52,60)(H,53,61,63)/b31-26-
• InChIKey: DGDMJWKEODEXEH-ZXPTYKNPSA-N
• XLogP: 2.10
• TPSA: 247.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.99
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide?

The IUPAC name of N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide (CID 178169995) is N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide.

What is the SMILES notation for N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide?

The canonical SMILES for N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide is CN(C(=O)c1cccc(NC(=O)CCCCN(N)/C=C(\N)CNC(=O)C2CN(c3ncnc4ccccc34)CCN2Cc2cnn(-c3ccccc3)c2)c1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide?

The InChIKey is DGDMJWKEODEXEH-ZXPTYKNPSA-N. The full InChI is InChI=1S/C45H51N13O6/c1-54(38-17-18-41(61)53-44(38)63)45(64)33-13-9-15-37(35(33)28-59)52-40(60)16-7-8-19-57(47)26-31(46)23-48-43(62)39-27-56(42-34-12-5-6-14-36(34)49-29-50-42)21-20-55(39)24-30-22-51-58(25-30)32-10-3-2-4-11-32/h2-6,9-15,22,25-26,28-29,38-39H,7-8,16-21,23-24,27,46-47H2,1H3,(H,48,62)(H,52,60)(H,53,61,63)/b31-26-.

What are the key properties of N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide?

N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide has a molecular weight of 869.99 g/mol, XLogP of 2.10, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide is sourced from PubChem (CID 178169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).