ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate

C31H36ClFN6O4 — CID 22270073

About ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate

ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate (PubChem CID 22270073) has the molecular formula C31H36ClFN6O4 and a molecular weight of 611.12 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate
• PubChem CID: 22270073
• Molecular Formula: C31H36ClFN6O4
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.25
• IUPAC Name: ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC1
• InChI: InChI=1S/C31H36ClFN6O4/c1-2-42-30(41)9-11-39-14-12-38(13-15-39)10-3-4-29(40)37-27-17-23-26(18-28(27)43-19-21-5-6-21)34-20-35-31(23)36-22-7-8-25(33)24(32)16-22/h3-4,7-8,16-18,20-21H,2,5-6,9-15,19H2,1H3,(H,37,40)(H,34,35,36)/b4-3+
• InChIKey: HZSOQRQMOADAHM-ONEGZZNKSA-N
• XLogP: 5.02
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	5.02
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 ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate (CID 22270073) is ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC1.

What is the InChIKey of ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate?

The InChIKey is HZSOQRQMOADAHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H36ClFN6O4/c1-2-42-30(41)9-11-39-14-12-38(13-15-39)10-3-4-29(40)37-27-17-23-26(18-28(27)43-19-21-5-6-21)34-20-35-31(23)36-22-7-8-25(33)24(32)16-22/h3-4,7-8,16-18,20-21H,2,5-6,9-15,19H2,1H3,(H,37,40)(H,34,35,36)/b4-3+.

What are the key properties of ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate?

ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate has a molecular weight of 611.12 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 22270073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).