(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide

C28H33ClFN5O4 — CID 10289727

About (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide

(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide (PubChem CID 10289727) has the molecular formula C28H33ClFN5O4 and a molecular weight of 558.05 g/mol. Its IUPAC name is (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
• PubChem CID: 10289727
• Molecular Formula: C28H33ClFN5O4
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.22
• IUPAC Name: (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
• SMILES: COCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CCOC
• InChI: InChI=1S/C28H33ClFN5O4/c1-37-12-10-35(11-13-38-2)9-3-4-27(36)34-25-15-21-24(16-26(25)39-17-19-5-6-19)31-18-32-28(21)33-20-7-8-23(30)22(29)14-20/h3-4,7-8,14-16,18-19H,5-6,9-13,17H2,1-2H3,(H,34,36)(H,31,32,33)/b4-3+
• InChIKey: KULGXJSSBLEZRX-ONEGZZNKSA-N
• XLogP: 5.04
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide (CID 10289727) is (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide is COCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CCOC.

What is the InChIKey of (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

The InChIKey is KULGXJSSBLEZRX-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H33ClFN5O4/c1-37-12-10-35(11-13-38-2)9-3-4-27(36)34-25-15-21-24(16-26(25)39-17-19-5-6-19)31-18-32-28(21)33-20-7-8-23(30)22(29)14-20/h3-4,7-8,14-16,18-19H,5-6,9-13,17H2,1-2H3,(H,34,36)(H,31,32,33)/b4-3+.

What are the key properties of (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide?

(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide has a molecular weight of 558.05 g/mol, XLogP of 5.04, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 10289727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).