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

C30H32ClFN6O5 — CID 22270114

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

ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate (PubChem CID 22270114) has the molecular formula C30H32ClFN6O5 and a molecular weight of 611.07 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate
• PubChem CID: 22270114
• Molecular Formula: C30H32ClFN6O5
• Molecular Weight: 611.07 g/mol
• Exact Mass: 610.21
• IUPAC Name: ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(C(=O)/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC1
• InChI: InChI=1S/C30H32ClFN6O5/c1-2-42-29(41)16-37-9-11-38(12-10-37)28(40)8-7-27(39)36-25-14-21-24(15-26(25)43-17-19-3-4-19)33-18-34-30(21)35-20-5-6-23(32)22(31)13-20/h5-8,13-15,18-19H,2-4,9-12,16-17H2,1H3,(H,36,39)(H,33,34,35)/b8-7+
• InChIKey: UGTYSSNWWWFDOZ-BQYQJAHWSA-N
• XLogP: 4.16
• TPSA: 125.99 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	611.07
LogP ≤ 5	4.16
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 ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate (CID 22270114) is ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC1.

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

The InChIKey is UGTYSSNWWWFDOZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H32ClFN6O5/c1-2-42-29(41)16-37-9-11-38(12-10-37)28(40)8-7-27(39)36-25-14-21-24(15-26(25)43-17-19-3-4-19)33-18-34-30(21)35-20-5-6-23(32)22(31)13-20/h5-8,13-15,18-19H,2-4,9-12,16-17H2,1H3,(H,36,39)(H,33,34,35)/b8-7+.

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

ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate has a molecular weight of 611.07 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22270114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).