N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide

C25H27ClFN5O3 — CID 123361275

About N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide (PubChem CID 123361275) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide
• PubChem CID: 123361275
• Molecular Formula: C25H27ClFN5O3
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)CC1CC1CO
• InChI: InChI=1S/C25H27ClFN5O3/c1-32(12-15-8-16(15)13-33)7-3-4-24(34)31-22-10-18-21(11-23(22)35-2)28-14-29-25(18)30-17-5-6-20(27)19(26)9-17/h3-6,9-11,14-16,33H,7-8,12-13H2,1-2H3,(H,31,34)(H,28,29,30)
• InChIKey: UREZLZGLSWKDHH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide (CID 123361275) is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)CC1CC1CO.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide?

The InChIKey is UREZLZGLSWKDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-32(12-15-8-16(15)13-33)7-3-4-24(34)31-22-10-18-21(11-23(22)35-2)28-14-29-25(18)30-17-5-6-20(27)19(26)9-17/h3-6,9-11,14-16,33H,7-8,12-13H2,1-2H3,(H,31,34)(H,28,29,30).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide has a molecular weight of 499.97 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[[2-(hydroxymethyl)cyclopropyl]methyl-methylamino]but-2-enamide is sourced from PubChem (CID 123361275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).