2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate

C62H66ClF5N12O9 — CID 178152531

About 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate

2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 178152531) has the molecular formula C62H66ClF5N12O9 and a molecular weight of 1253.73 g/mol. Its IUPAC name is 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 178152531
• Molecular Formula: C62H66ClF5N12O9
• Molecular Weight: 1253.73 g/mol
• Exact Mass: 1252.47
• IUPAC Name: 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: C=C(COC(=O)N1CCCC1CN(C)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(N)CC3)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C62H66ClF5N12O9/c1-8-61(39-21-44-51-37(25-80(44)56(82)38(39)28-86-57(61)83)46-42(69)14-13-35-32(5)41(64)22-43(71-51)47(35)46)89-59(84)76(7)24-33-11-10-16-79(33)60(85)88-26-30(3)55(81)77-17-18-78(31(4)23-77)54-36-20-40(63)48(53-49(62(66,67)68)29(2)19-45(70)72-53)50(65)52(36)73-58(74-54)87-27-34-12-9-15-75(34)6/h19-22,31,33-34,42H,3,8-18,23-28,69H2,1-2,4-7H3,(H2,70,72)
• InChIKey: VVPNIHVLWQZGAH-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 247.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.73
LogP ≤ 5	8.62
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate (CID 178152531) is 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate is C=C(COC(=O)N1CCCC1CN(C)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(N)CC3)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1.

What is the InChIKey of 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is VVPNIHVLWQZGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66ClF5N12O9/c1-8-61(39-21-44-51-37(25-80(44)56(82)38(39)28-86-57(61)83)46-42(69)14-13-35-32(5)41(64)22-43(71-51)47(35)46)89-59(84)76(7)24-33-11-10-16-79(33)60(85)88-26-30(3)55(81)77-17-18-78(31(4)23-77)54-36-20-40(63)48(53-49(62(66,67)68)29(2)19-45(70)72-53)50(65)52(36)73-58(74-54)87-27-34-12-9-15-75(34)6/h19-22,31,33-34,42H,3,8-18,23-28,69H2,1-2,4-7H3,(H2,70,72).

What are the key properties of 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1253.73 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-carbonyl]prop-2-enyl 2-[[(23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl)oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178152531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).