N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

C33H32F2N6O5 — CID 154940260

About N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 154940260) has the molecular formula C33H32F2N6O5 and a molecular weight of 630.65 g/mol. Its IUPAC name is N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 154940260
• Molecular Formula: C33H32F2N6O5
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.24
• IUPAC Name: N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2ccc(C(=O)c3c(F)c(OC)cc(OC)c3F)c(NC3CC3)c2n1
• InChI: InChI=1S/C33H32F2N6O5/c1-4-26(42)38-23-15-20(41-11-13-46-14-12-41)8-10-22(23)39-33-36-17-18-5-9-21(31(30(18)40-33)37-19-6-7-19)32(43)27-28(34)24(44-2)16-25(45-3)29(27)35/h4-5,8-10,15-17,19,37H,1,6-7,11-14H2,2-3H3,(H,38,42)(H,36,39,40)
• InChIKey: ZSMDMBRVPPRCOO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 154940260) is N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2ccc(C(=O)c3c(F)c(OC)cc(OC)c3F)c(NC3CC3)c2n1.

What is the InChIKey of N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is ZSMDMBRVPPRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O5/c1-4-26(42)38-23-15-20(41-11-13-46-14-12-41)8-10-22(23)39-33-36-17-18-5-9-21(31(30(18)40-33)37-19-6-7-19)32(43)27-28(34)24(44-2)16-25(45-3)29(27)35/h4-5,8-10,15-17,19,37H,1,6-7,11-14H2,2-3H3,(H,38,42)(H,36,39,40).

What are the key properties of N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 630.65 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 154940260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).