N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide

C34H39ClFN7O5 — CID 69374331

About N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide (PubChem CID 69374331) has the molecular formula C34H39ClFN7O5 and a molecular weight of 680.18 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide
• PubChem CID: 69374331
• Molecular Formula: C34H39ClFN7O5
• Molecular Weight: 680.18 g/mol
• Exact Mass: 679.27
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide
• SMILES: CC1(C)CN(CC(=O)N2CCN(CC=CC(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OCC3CC3)CC2)CC(=O)O1
• InChI: InChI=1S/C34H39ClFN7O5/c1-34(2)20-42(18-32(46)48-34)17-31(45)43-12-10-41(11-13-43)9-3-4-30(44)40-28-15-24-27(16-29(28)47-19-22-5-6-22)37-21-38-33(24)39-23-7-8-26(36)25(35)14-23/h3-4,7-8,14-16,21-22H,5-6,9-13,17-20H2,1-2H3,(H,40,44)(H,37,38,39)
• InChIKey: PYJNXLTWNLEJPU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.18
LogP ≤ 5	4.23
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 N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide (CID 69374331) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide is CC1(C)CN(CC(=O)N2CCN(CC=CC(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OCC3CC3)CC2)CC(=O)O1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide?

The InChIKey is PYJNXLTWNLEJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN7O5/c1-34(2)20-42(18-32(46)48-34)17-31(45)43-12-10-41(11-13-43)9-3-4-30(44)40-28-15-24-27(16-29(28)47-19-22-5-6-22)37-21-38-33(24)39-23-7-8-26(36)25(35)14-23/h3-4,7-8,14-16,21-22H,5-6,9-13,17-20H2,1-2H3,(H,40,44)(H,37,38,39).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide has a molecular weight of 680.18 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 69374331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).