(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol

C35H42N6O6 — CID 144797268

About (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol

(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol (PubChem CID 144797268) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol.

Molecular Properties

• Compound Name: (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
• PubChem CID: 144797268
• Molecular Formula: C35H42N6O6
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.32
• IUPAC Name: (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
• SMILES: C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc23)c1.CO.CO.O=C/C=C\C=O
• InChI: InChI=1S/C29H30N6O2.C4H4O2.2CH4O/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36;5-3-1-2-4-6;2*1-2/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33);1-4H;2*2H,1H3/b;2-1-
• InChIKey: FONJGGOZCXUFHT-IUJXYRIYSA-N
• XLogP: 3.44
• TPSA: 168.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol?

The IUPAC name of (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol (CID 144797268) is (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol.

What is the SMILES notation for (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol?

The canonical SMILES for (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc23)c1.CO.CO.O=C/C=C\C=O.

What is the InChIKey of (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol?

The InChIKey is FONJGGOZCXUFHT-IUJXYRIYSA-N. The full InChI is InChI=1S/C29H30N6O2.C4H4O2.2CH4O/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36;5-3-1-2-4-6;2*1-2/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33);1-4H;2*2H,1H3/b;2-1-;;.

What are the key properties of (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol?

(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol has a molecular weight of 642.76 g/mol, XLogP of 3.44, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol is sourced from PubChem (CID 144797268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).