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

C30H34ClFN6O2 — CID 54178033

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

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide (PubChem CID 54178033) has the molecular formula C30H34ClFN6O2 and a molecular weight of 565.09 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
• PubChem CID: 54178033
• Molecular Formula: C30H34ClFN6O2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
• SMILES: O=C(C=CCN1CCN(CC2CC2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C30H34ClFN6O2/c31-24-14-22(7-8-25(24)32)35-30-23-15-27(28(40-18-21-5-6-21)16-26(23)33-19-34-30)36-29(39)2-1-9-37-10-12-38(13-11-37)17-20-3-4-20/h1-2,7-8,14-16,19-21H,3-6,9-13,17-18H2,(H,36,39)(H,33,34,35)
• InChIKey: OZUYHCUWZYGZMN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide (CID 54178033) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)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-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide is O=C(C=CCN1CCN(CC2CC2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

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

The InChIKey is OZUYHCUWZYGZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O2/c31-24-14-22(7-8-25(24)32)35-30-23-15-27(28(40-18-21-5-6-21)16-26(23)33-19-34-30)36-29(39)2-1-9-37-10-12-38(13-11-37)17-20-3-4-20/h1-2,7-8,14-16,19-21H,3-6,9-13,17-18H2,(H,36,39)(H,33,34,35).

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

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide has a molecular weight of 565.09 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 54178033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).