15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C104H105Cl9F6N20O6 — CID 167612845

About 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167612845) has the molecular formula C104H105Cl9F6N20O6 and a molecular weight of 2164.18 g/mol. Its IUPAC name is 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167612845
• Molecular Formula: C104H105Cl9F6N20O6
• Molecular Weight: 2164.18 g/mol
• Exact Mass: 2158.56
• IUPAC Name: 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CCc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C35H36Cl3F2N7O2.C35H35Cl3F2N6O2.C34H34Cl3F2N7O2/c1-8-23(48)45-13-18-12-44(7)34-32(46(18)11-17(45)6)19-9-20(36)24(25-26(39)21(37)10-22(38)28(25)41)27(40)31(19)47(35(34)49)33-29(15(2)3)42-14-43-30(33)16(4)5;1-7-24(47)44-13-18-8-9-19-32(45(18)12-17(44)6)20-10-21(36)25(26-27(39)22(37)11-23(38)29(26)41)28(40)33(20)46(35(19)48)34-30(15(2)3)42-14-43-31(34)16(4)5;1-7-22(47)44-12-17-10-41-30-32(45(17)11-16(44)6)18-8-19(35)23(24-25(38)20(36)9-21(37)27(24)40)26(39)31(18)46(34(30)48)33-28(14(2)3)42-13-43-29(33)15(4)5/h8-10,14-18H,1,11-13,41H2,2-7H3;7,10-11,14-18H,1,8-9,12-13,41H2,2-6H3;7-9,13-17,41H,1,10-12,40H2,2-6H3
• InChIKey: LHUCTMSQBWCPHB-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 307.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.18
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167612845) is 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CCc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(Cl)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 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is LHUCTMSQBWCPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl3F2N7O2.C35H35Cl3F2N6O2.C34H34Cl3F2N7O2/c1-8-23(48)45-13-18-12-44(7)34-32(46(18)11-17(45)6)19-9-20(36)24(25-26(39)21(37)10-22(38)28(25)41)27(40)31(19)47(35(34)49)33-29(15(2)3)42-14-43-30(33)16(4)5;1-7-24(47)44-13-18-8-9-19-32(45(18)12-17(44)6)20-10-21(36)25(26-27(39)22(37)11-23(38)29(26)41)28(40)33(20)46(35(19)48)34-30(15(2)3)42-14-43-31(34)16(4)5;1-7-22(47)44-12-17-10-41-30-32(45(17)11-16(44)6)18-8-19(35)23(24-25(38)20(36)9-21(37)27(24)40)26(39)31(18)46(34(30)48)33-28(14(2)3)42-13-43-29(33)15(4)5/h8-10,14-18H,1,11-13,41H2,2-7H3;7,10-11,14-18H,1,8-9,12-13,41H2,2-6H3;7-9,13-17,41H,1,10-12,40H2,2-6H3.

What are the key properties of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 2164.18 g/mol, XLogP of 23.14, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-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-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167612845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).