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

C29H32ClFN6O4 — CID 54189909

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

ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate (PubChem CID 54189909) has the molecular formula C29H32ClFN6O4 and a molecular weight of 583.06 g/mol. Its IUPAC name is ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate
• PubChem CID: 54189909
• Molecular Formula: C29H32ClFN6O4
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.22
• IUPAC Name: ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate
• SMILES: CCOC(=O)C1CNCCN1CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C29H32ClFN6O4/c1-2-40-29(39)25-15-32-9-11-37(25)10-3-4-27(38)36-24-13-20-23(14-26(24)41-16-18-5-6-18)33-17-34-28(20)35-19-7-8-22(31)21(30)12-19/h3-4,7-8,12-14,17-18,25,32H,2,5-6,9-11,15-16H2,1H3,(H,36,38)(H,33,34,35)
• InChIKey: PHTYBELYDCZJRB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate?

The IUPAC name of ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate (CID 54189909) is ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

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

The InChIKey is PHTYBELYDCZJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O4/c1-2-40-29(39)25-15-32-9-11-37(25)10-3-4-27(38)36-24-13-20-23(14-26(24)41-16-18-5-6-18)33-17-34-28(20)35-19-7-8-22(31)21(30)12-19/h3-4,7-8,12-14,17-18,25,32H,2,5-6,9-11,15-16H2,1H3,(H,36,38)(H,33,34,35).

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

ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate has a molecular weight of 583.06 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazine-2-carboxylate is sourced from PubChem (CID 54189909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).