N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide

C36H37ClN8O4 — CID 44628397

About N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide

N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 44628397) has the molecular formula C36H37ClN8O4 and a molecular weight of 681.20 g/mol. Its IUPAC name is N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 44628397
• Molecular Formula: C36H37ClN8O4
• Molecular Weight: 681.20 g/mol
• Exact Mass: 680.26
• IUPAC Name: N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: NCCCOc1cc(/C=C/CNC(=O)c2cccn(Cc3ccc(Cl)nc3)c2=O)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12
• InChI: InChI=1S/C36H37ClN8O4/c37-32-11-6-26(22-40-32)24-45-14-2-5-30(35(45)47)34(46)39-13-1-4-25-20-27-23-41-36(43-33(27)31(21-25)49-17-3-12-38)42-28-7-9-29(10-8-28)44-15-18-48-19-16-44/h1-2,4-11,14,20-23H,3,12-13,15-19,24,38H2,(H,39,46)(H,41,42,43)/b4-1+
• InChIKey: PDLLTGRAYWASSE-DAFODLJHSA-N
• XLogP: 4.64
• TPSA: 149.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.20
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (CID 44628397) is N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is NCCCOc1cc(/C=C/CNC(=O)c2cccn(Cc3ccc(Cl)nc3)c2=O)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.

What is the InChIKey of N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is PDLLTGRAYWASSE-DAFODLJHSA-N. The full InChI is InChI=1S/C36H37ClN8O4/c37-32-11-6-26(22-40-32)24-45-14-2-5-30(35(45)47)34(46)39-13-1-4-25-20-27-23-41-36(43-33(27)31(21-25)49-17-3-12-38)42-28-7-9-29(10-8-28)44-15-18-48-19-16-44/h1-2,4-11,14,20-23H,3,12-13,15-19,24,38H2,(H,39,46)(H,41,42,43)/b4-1+.

What are the key properties of N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 681.20 g/mol, XLogP of 4.64, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[8-(3-aminopropoxy)-2-(4-morpholin-4-ylanilino)quinazolin-6-yl]prop-2-enyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 44628397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).