(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide

C31H36ClFN6O3 — CID 23159413

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide (PubChem CID 23159413) has the molecular formula C31H36ClFN6O3 and a molecular weight of 595.12 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide
• PubChem CID: 23159413
• Molecular Formula: C31H36ClFN6O3
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.25
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide
• SMILES: O=C(/C=C/CN1CCN(CC2CCCO2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C31H36ClFN6O3/c32-25-15-22(7-8-26(25)33)36-31-24-16-28(29(42-19-21-5-6-21)17-27(24)34-20-35-31)37-30(40)4-1-9-38-10-12-39(13-11-38)18-23-3-2-14-41-23/h1,4,7-8,15-17,20-21,23H,2-3,5-6,9-14,18-19H2,(H,37,40)(H,34,35,36)/b4-1+
• InChIKey: GSFRVLQEVPJFAS-DAFODLJHSA-N
• XLogP: 5.25
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	5.25
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)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide (CID 23159413) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide is O=C(/C=C/CN1CCN(CC2CCCO2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide?

The InChIKey is GSFRVLQEVPJFAS-DAFODLJHSA-N. The full InChI is InChI=1S/C31H36ClFN6O3/c32-25-15-22(7-8-26(25)33)36-31-24-16-28(29(42-19-21-5-6-21)17-27(24)34-20-35-31)37-30(40)4-1-9-38-10-12-39(13-11-38)18-23-3-2-14-41-23/h1,4,7-8,15-17,20-21,23H,2-3,5-6,9-14,18-19H2,(H,37,40)(H,34,35,36)/b4-1+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide has a molecular weight of 595.12 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 23159413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).