4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate

C59H64ClF5N12O9 — CID 178153440

About 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate

4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 178153440) has the molecular formula C59H64ClF5N12O9 and a molecular weight of 1215.68 g/mol. Its IUPAC name is 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 178153440
• Molecular Formula: C59H64ClF5N12O9
• Molecular Weight: 1215.68 g/mol
• Exact Mass: 1214.45
• IUPAC Name: 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: C=C(C)COC(=O)N1CCCC1CN(C)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(N)c(F)cc3nc2-1.Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C=O)CC4C)nc(OCC4CCCN4C)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C32H34FN5O7.C27H30ClF4N7O2/c1-5-32(45-30(41)36(4)14-20-7-6-8-37(20)31(42)44-15-17(2)3)22-11-26-27-19(9-18-10-24(34)23(33)12-25(18)35-27)13-38(26)28(39)21(22)16-43-29(32)40;1-14-9-19(33)34-24(21(14)27(30,31)32)20-18(28)10-17-23(22(20)29)35-26(41-12-16-5-4-6-37(16)3)36-25(17)39-8-7-38(13-40)11-15(39)2/h9-12,20H,2,5-8,13-16,34H2,1,3-4H3;9-10,13,15-16H,4-8,11-12H2,1-3H3,(H2,33,34)
• InChIKey: MSNYTTORYZFQKG-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 247.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.68
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate (CID 178153440) is 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate is C=C(C)COC(=O)N1CCCC1CN(C)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(N)c(F)cc3nc2-1.Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCN(C=O)CC4C)nc(OCC4CCCN4C)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is MSNYTTORYZFQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O7.C27H30ClF4N7O2/c1-5-32(45-30(41)36(4)14-20-7-6-8-37(20)31(42)44-15-17(2)3)22-11-26-27-19(9-18-10-24(34)23(33)12-25(18)35-27)13-38(26)28(39)21(22)16-43-29(32)40;1-14-9-19(33)34-24(21(14)27(30,31)32)20-18(28)10-17-23(22(20)29)35-26(41-12-16-5-4-6-37(16)3)36-25(17)39-8-7-38(13-40)11-15(39)2/h9-12,20H,2,5-8,13-16,34H2,1,3-4H3;9-10,13,15-16H,4-8,11-12H2,1-3H3,(H2,33,34).

What are the key properties of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1215.68 g/mol, XLogP of 8.59, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbaldehyde;2-methylprop-2-enyl 2-[[(7-amino-19-ethyl-6-fluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178153440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).