N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide

C32H36ClFN6O4 — CID 69372836

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

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide (PubChem CID 69372836) has the molecular formula C32H36ClFN6O4 and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide
• PubChem CID: 69372836
• Molecular Formula: C32H36ClFN6O4
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.25
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide
• SMILES: CC1CN(C2CCN(CC=CC(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3OCC3CC3)CC2)CC(=O)O1
• InChI: InChI=1S/C32H36ClFN6O4/c1-20-16-40(17-31(42)44-20)23-8-11-39(12-9-23)10-2-3-30(41)38-28-14-24-27(15-29(28)43-18-21-4-5-21)35-19-36-32(24)37-22-6-7-26(34)25(33)13-22/h2-3,6-7,13-15,19-21,23H,4-5,8-12,16-18H2,1H3,(H,38,41)(H,35,36,37)
• InChIKey: ZAVDYBYWYZWDKN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide (CID 69372836) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-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-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide is CC1CN(C2CCN(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-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide?

The InChIKey is ZAVDYBYWYZWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O4/c1-20-16-40(17-31(42)44-20)23-8-11-39(12-9-23)10-2-3-30(41)38-28-14-24-27(15-29(28)43-18-21-4-5-21)35-19-36-32(24)37-22-6-7-26(34)25(33)13-22/h2-3,6-7,13-15,19-21,23H,4-5,8-12,16-18H2,1H3,(H,38,41)(H,35,36,37).

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

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide has a molecular weight of 623.13 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 69372836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).