ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate

C30H33ClFN5O6 — CID 70207028

About ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate

ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate (PubChem CID 70207028) has the molecular formula C30H33ClFN5O6 and a molecular weight of 614.07 g/mol. Its IUPAC name is ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate
• PubChem CID: 70207028
• Molecular Formula: C30H33ClFN5O6
• Molecular Weight: 614.07 g/mol
• Exact Mass: 613.21
• IUPAC Name: ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate
• SMILES: CCOC(=O)CN(CCOC(C)=O)C(=O)C=CCNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C30H33ClFN5O6/c1-3-41-29(40)16-37(11-12-42-19(2)38)28(39)5-4-10-33-26-14-22-25(15-27(26)43-17-20-6-7-20)34-18-35-30(22)36-21-8-9-24(32)23(31)13-21/h4-5,8-9,13-15,18,20,33H,3,6-7,10-12,16-17H2,1-2H3,(H,34,35,36)
• InChIKey: OMMZSLXXBKFLFD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.07
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate?

The IUPAC name of ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate (CID 70207028) is ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate?

The canonical SMILES for ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate is CCOC(=O)CN(CCOC(C)=O)C(=O)C=CCNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate?

The InChIKey is OMMZSLXXBKFLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O6/c1-3-41-29(40)16-37(11-12-42-19(2)38)28(39)5-4-10-33-26-14-22-25(15-27(26)43-17-20-6-7-20)34-18-35-30(22)36-21-8-9-24(32)23(31)13-21/h4-5,8-9,13-15,18,20,33H,3,6-7,10-12,16-17H2,1-2H3,(H,34,35,36).

What are the key properties of ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate?

ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate has a molecular weight of 614.07 g/mol, XLogP of 4.88, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-acetyloxyethyl-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]but-2-enoyl]amino]acetate is sourced from PubChem (CID 70207028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).