N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide

C31H34ClFN6O4 — CID 69372584

About N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide (PubChem CID 69372584) has the molecular formula C31H34ClFN6O4 and a molecular weight of 609.10 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide
• PubChem CID: 69372584
• Molecular Formula: C31H34ClFN6O4
• Molecular Weight: 609.10 g/mol
• Exact Mass: 608.23
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide
• SMILES: O=C(C=CCN1CCN(C[C@H]2CCC(=O)O2)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C31H34ClFN6O4/c32-24-14-21(5-7-25(24)33)36-31-23-15-27(28(42-18-20-3-4-20)16-26(23)34-19-35-31)37-29(40)2-1-9-38-10-12-39(13-11-38)17-22-6-8-30(41)43-22/h1-2,5,7,14-16,19-20,22H,3-4,6,8-13,17-18H2,(H,37,40)(H,34,35,36)/t22-/m1/s1
• InChIKey: VDYCDFKIDDUGDU-JOCHJYFZSA-N
• XLogP: 4.77
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	4.77
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-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide (CID 69372584) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]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-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide is O=C(C=CCN1CCN(C[C@H]2CCC(=O)O2)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-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide?

The InChIKey is VDYCDFKIDDUGDU-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H34ClFN6O4/c32-24-14-21(5-7-25(24)33)36-31-23-15-27(28(42-18-20-3-4-20)16-26(23)34-19-35-31)37-29(40)2-1-9-38-10-12-39(13-11-38)17-22-6-8-30(41)43-22/h1-2,5,7,14-16,19-20,22H,3-4,6,8-13,17-18H2,(H,37,40)(H,34,35,36)/t22-/m1/s1.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide has a molecular weight of 609.10 g/mol, XLogP of 4.77, 11 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-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 69372584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).