N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane

C29H38N6O — CID 145141661

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane (PubChem CID 145141661) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
• PubChem CID: 145141661
• Molecular Formula: C29H38N6O
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cccc(/C(C=C)=C/C)c3n2)ccc1N(C)CCN(C)C.CC
• InChI: InChI=1S/C27H32N6O.C2H6/c1-7-19(8-2)22-12-10-11-20-18-28-27(31-26(20)22)29-21-13-14-24(33(6)16-15-32(4)5)23(17-21)30-25(34)9-3;1-2/h7-14,17-18H,1,3,15-16H2,2,4-6H3,(H,30,34)(H,28,29,31);1-2H3/b19-8+
• InChIKey: XRBADNQXSRNDIY-BTSUEJIHSA-N
• XLogP: 6.11
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane (CID 145141661) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane is C=CC(=O)Nc1cc(Nc2ncc3cccc(/C(C=C)=C/C)c3n2)ccc1N(C)CCN(C)C.CC.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane?

The InChIKey is XRBADNQXSRNDIY-BTSUEJIHSA-N. The full InChI is InChI=1S/C27H32N6O.C2H6/c1-7-19(8-2)22-12-10-11-20-18-28-27(31-26(20)22)29-21-13-14-24(33(6)16-15-32(4)5)23(17-21)30-25(34)9-3;1-2/h7-14,17-18H,1,3,15-16H2,2,4-6H3,(H,30,34)(H,28,29,31);1-2H3/b19-8+;.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane has a molecular weight of 486.66 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 145141661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).