N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate

C59H58F2N12O4 — CID 126600126

About N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate

N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate (PubChem CID 126600126) has the molecular formula C59H58F2N12O4 and a molecular weight of 1037.19 g/mol. Its IUPAC name is N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate
• PubChem CID: 126600126
• Molecular Formula: C59H58F2N12O4
• Molecular Weight: 1037.19 g/mol
• Exact Mass: 1036.47
• IUPAC Name: N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate
• SMILES: C=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)C(C(=O)OC)C5)cc4)nc23)c1
• InChI: InChI=1S/C30H30N6O3.C29H28F2N6O/c1-4-27(37)32-23-9-5-7-20(17-23)25-10-6-8-21-18-31-30(34-28(21)25)33-22-11-13-24(14-12-22)36-16-15-35(2)26(19-36)29(38)39-3;1-2-26(38)33-23-5-3-4-20(18-23)27-25(31)11-6-21-19-32-29(35-28(21)27)34-22-7-9-24(10-8-22)37-16-14-36(13-12-30)15-17-37/h4-14,17-18,26H,1,15-16,19H2,2-3H3,(H,32,37)(H,31,33,34);2-11,18-19H,1,12-17H2,(H,33,38)(H,32,34,35)
• InChIKey: GENIQYYAAHFILF-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 173.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.19
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate?

The IUPAC name of N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate (CID 126600126) is N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate.

What is the SMILES notation for N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate?

The canonical SMILES for N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate is C=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)C(C(=O)OC)C5)cc4)nc23)c1.

What is the InChIKey of N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate?

The InChIKey is GENIQYYAAHFILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3.C29H28F2N6O/c1-4-27(37)32-23-9-5-7-20(17-23)25-10-6-8-21-18-31-30(34-28(21)25)33-22-11-13-24(14-12-22)36-16-15-35(2)26(19-36)29(38)39-3;1-2-26(38)33-23-5-3-4-20(18-23)27-25(31)11-6-21-19-32-29(35-28(21)27)34-22-7-9-24(10-8-22)37-16-14-36(13-12-30)15-17-37/h4-14,17-18,26H,1,15-16,19H2,2-3H3,(H,32,37)(H,31,33,34);2-11,18-19H,1,12-17H2,(H,33,38)(H,32,34,35).

What are the key properties of N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate?

N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate has a molecular weight of 1037.19 g/mol, XLogP of 9.85, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate is sourced from PubChem (CID 126600126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).