bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C105H103Cl6F9N20O9 — CID 167684372

About bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 167684372) has the molecular formula C105H103Cl6F9N20O9 and a molecular weight of 2172.81 g/mol. Its IUPAC name is bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

Molecular Properties

• Compound Name: bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• PubChem CID: 167684372
• Molecular Formula: C105H103Cl6F9N20O9
• Molecular Weight: 2172.81 g/mol
• Exact Mass: 2168.62
• IUPAC Name: bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCOc3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/2C35H34Cl2F3N7O3.C35H35Cl2F3N6O3/c2*1-8-22(48)45-12-21-34(49)44(7)33-31(46(21)11-16(45)6)17-9-20(38)23(24-25(39)18(36)10-19(37)27(24)41)26(40)30(17)47(35(33)50)32-28(14(2)3)42-13-43-29(32)15(4)5;1-7-23(47)44-13-18-8-9-49-34-32(45(18)12-17(44)6)19-10-22(38)24(25-26(39)20(36)11-21(37)28(25)41)27(40)31(19)46(35(34)48)33-29(15(2)3)42-14-43-30(33)16(4)5/h2*8-10,13-16,21H,1,11-12,41H2,2-7H3;7,10-11,14-18H,1,8-9,12-13,41H2,2-6H3
• InChIKey: VZSJKESXSWVKPT-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 341.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2172.81
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The IUPAC name of bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 167684372) is bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

What is the SMILES notation for bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The canonical SMILES for bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCOc3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The InChIKey is VZSJKESXSWVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H34Cl2F3N7O3.C35H35Cl2F3N6O3/c2*1-8-22(48)45-12-21-34(49)44(7)33-31(46(21)11-16(45)6)17-9-20(38)23(24-25(39)18(36)10-19(37)27(24)41)26(40)30(17)47(35(33)50)32-28(14(2)3)42-13-43-29(32)15(4)5;1-7-23(47)44-13-18-8-9-49-34-32(45(18)12-17(44)6)19-10-22(38)24(25-26(39)20(36)11-21(37)28(25)41)27(40)31(19)46(35(34)48)33-29(15(2)3)42-14-43-30(33)16(4)5/h2*8-10,13-16,21H,1,11-12,41H2,2-7H3;7,10-11,14-18H,1,8-9,12-13,41H2,2-6H3.

What are the key properties of bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one has a molecular weight of 2172.81 g/mol, XLogP of 20.51, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(15-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15,17-difluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is sourced from PubChem (CID 167684372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).