3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C29H28ClFN6O — CID 154515134

About 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 154515134) has the molecular formula C29H28ClFN6O and a molecular weight of 531.04 g/mol. Its IUPAC name is 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 154515134
• Molecular Formula: C29H28ClFN6O
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.20
• IUPAC Name: 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: NC(=O)C=Cc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4Cl)nc23)c1
• InChI: InChI=1S/C29H28ClFN6O/c30-25-18-23(37-15-13-36(12-11-31)14-16-37)8-9-26(25)34-29-33-19-22-5-2-6-24(28(22)35-29)21-4-1-3-20(17-21)7-10-27(32)38/h1-10,17-19H,11-16H2,(H2,32,38)(H,33,34,35)
• InChIKey: IAYCRMLIPIGTJD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 154515134) is 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is NC(=O)C=Cc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4Cl)nc23)c1.

What is the InChIKey of 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is IAYCRMLIPIGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O/c30-25-18-23(37-15-13-36(12-11-31)14-16-37)8-9-26(25)34-29-33-19-22-5-2-6-24(28(22)35-29)21-4-1-3-20(17-21)7-10-27(32)38/h1-10,17-19H,11-16H2,(H2,32,38)(H,33,34,35).

What are the key properties of 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?

3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 531.04 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 154515134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).