(E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide

C90H85F6N17O7 — CID 170138763

About (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide

(E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide (PubChem CID 170138763) has the molecular formula C90H85F6N17O7 and a molecular weight of 1630.77 g/mol. Its IUPAC name is (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide
• PubChem CID: 170138763
• Molecular Formula: C90H85F6N17O7
• Molecular Weight: 1630.77 g/mol
• Exact Mass: 1629.67
• IUPAC Name: (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(-c4c(F)cccc4F)c3)nc(/C=C/C(=O)Nc3cc4c(Nc5cccc(-c6ccc(F)cc6F)c5)nc(/C=C/C(=O)Nc5cc6c(Nc7cccc(-c8ccc(F)cc8F)c7)ncnc6cc5OCCN5CCOCC5)nc4cc3OCCN3CCN(C)CC3)nc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C90H85F6N17O7/c1-4-84(114)104-76-50-67-74(53-80(76)118-39-9-26-111-31-27-109(2)28-32-111)102-82(108-90(67)101-63-15-7-12-58(46-63)87-69(93)16-8-17-70(87)94)23-25-86(116)106-78-51-68-75(54-81(78)120-42-37-112-33-29-110(3)30-34-112)103-83(107-89(68)100-62-14-6-11-57(45-62)65-21-19-60(92)48-72(65)96)22-24-85(115)105-77-49-66-73(52-79(77)119-43-38-113-35-40-117-41-36-113)97-55-98-88(66)99-61-13-5-10-56(44-61)64-20-18-59(91)47-71(64)95/h4-8,10-25,44-55H,1,9,26-43H2,2-3H3,(H,104,114)(H,105,115)(H,106,116)(H,97,98,99)(H,100,103,107)(H,101,102,108)/b24-22+,25-23+
• InChIKey: GVAQLIXOZKVATR-BQASJOSNSA-N
• XLogP: 15.36
• TPSA: 253.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.77
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide (CID 170138763) is (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(-c4c(F)cccc4F)c3)nc(/C=C/C(=O)Nc3cc4c(Nc5cccc(-c6ccc(F)cc6F)c5)nc(/C=C/C(=O)Nc5cc6c(Nc7cccc(-c8ccc(F)cc8F)c7)ncnc6cc5OCCN5CCOCC5)nc4cc3OCCN3CCN(C)CC3)nc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide?

The InChIKey is GVAQLIXOZKVATR-BQASJOSNSA-N. The full InChI is InChI=1S/C90H85F6N17O7/c1-4-84(114)104-76-50-67-74(53-80(76)118-39-9-26-111-31-27-109(2)28-32-111)102-82(108-90(67)101-63-15-7-12-58(46-63)87-69(93)16-8-17-70(87)94)23-25-86(116)106-78-51-68-75(54-81(78)120-42-37-112-33-29-110(3)30-34-112)103-83(107-89(68)100-62-14-6-11-57(45-62)65-21-19-60(92)48-72(65)96)22-24-85(115)105-77-49-66-73(52-79(77)119-43-38-113-35-40-117-41-36-113)97-55-98-88(66)99-61-13-5-10-56(44-61)64-20-18-59(91)47-71(64)95/h4-8,10-25,44-55H,1,9,26-43H2,2-3H3,(H,104,114)(H,105,115)(H,106,116)(H,97,98,99)(H,100,103,107)(H,101,102,108)/b24-22+,25-23+.

What are the key properties of (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide?

(E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide has a molecular weight of 1630.77 g/mol, XLogP of 15.36, 30 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide is sourced from PubChem (CID 170138763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).