2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid

C28H31ClFN5O5 — CID 18765557

About 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid

2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid (PubChem CID 18765557) has the molecular formula C28H31ClFN5O5 and a molecular weight of 572.04 g/mol. Its IUPAC name is 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid
• PubChem CID: 18765557
• Molecular Formula: C28H31ClFN5O5
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid
• SMILES: CC(C)(O)CN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CC(=O)O
• InChI: InChI=1S/C28H31ClFN5O5/c1-28(2,39)15-35(13-26(37)38)9-3-4-25(36)34-23-11-19-22(12-24(23)40-14-17-5-6-17)31-16-32-27(19)33-18-7-8-21(30)20(29)10-18/h3-4,7-8,10-12,16-17,39H,5-6,9,13-15H2,1-2H3,(H,34,36)(H,37,38)(H,31,32,33)/b4-3+
• InChIKey: PPCCRGKCUXPJJQ-ONEGZZNKSA-N
• XLogP: 4.61
• TPSA: 136.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
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 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid?

The IUPAC name of 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid (CID 18765557) is 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid.

What is the SMILES notation for 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid?

The canonical SMILES for 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid is CC(C)(O)CN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CC(=O)O.

What is the InChIKey of 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid?

The InChIKey is PPCCRGKCUXPJJQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H31ClFN5O5/c1-28(2,39)15-35(13-26(37)38)9-3-4-25(36)34-23-11-19-22(12-24(23)40-14-17-5-6-17)31-16-32-27(19)33-18-7-8-21(30)20(29)10-18/h3-4,7-8,10-12,16-17,39H,5-6,9,13-15H2,1-2H3,(H,34,36)(H,37,38)(H,31,32,33)/b4-3+.

What are the key properties of 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid?

2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid has a molecular weight of 572.04 g/mol, XLogP of 4.61, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 18765557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).