14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C136H142Cl4F8N26O13S — CID 167633556

IUPAC14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)NCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)OCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C35H38ClF2N7O3.C34H36ClF2N7O3.C34H35ClF2N6O4.C33H33ClF2N6O3S/c1-8-23(47)43-14-19(6)44-20(15-43)12-13-42(7)32-26-31(27(36)25(28(32)38)24-21(37)10-9-11-22(24)46)45(35(48)41-34(26)44)33-29(17(2)3)39-16-40-30(33)18(4)5;1-7-22(46)42-13-18(6)43-19(14-42)11-12-38-30-25-31(26(35)24(27(30)37)23-20(36)9-8-10-21(23)45)44(34(47)41-33(25)43)32-28(16(2)3)39-15-40-29(32)17(4)5;1-7-22(45)41-13-18(6)42-19(14-41)11-12-47-32-25-30(26(35)24(27(32)37)23-20(36)9-8-10-21(23)44)43(34(46)40-33(25)42)31-28(16(2)3)38-15-39-29(31)17(4)5;1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(25(34)23(26(31)36)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41)30-27(15(2)3)37-14-38-28(30)16(4)5/h8-11,16-20,46H,1,12-15H2,2-7H3;7-10,15-19,38,45H,1,11-14H2,2-6H3;7-10,15-19,44H,1,11-14H2,2-6H3;7-10,14-18,43H,1,11-13H2,2-6H3
InChIKeyODNMTVRVQUSMDY-UHFFFAOYSA-N
MW2674.66 g/mol
LogP24.82
Rot. Bonds20

About 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167633556) has the molecular formula C136H142Cl4F8N26O13S and a molecular weight of 2674.66 g/mol. Its IUPAC name is 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167633556
Molecular FormulaC136H142Cl4F8N26O13S
Molecular Weight2674.66 g/mol
Exact Mass2670.96
IUPAC Name14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)NCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)OCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C35H38ClF2N7O3.C34H36ClF2N7O3.C34H35ClF2N6O4.C33H33ClF2N6O3S/c1-8-23(47)43-14-19(6)44-20(15-43)12-13-42(7)32-26-31(27(36)25(28(32)38)24-21(37)10-9-11-22(24)46)45(35(48)41-34(26)44)33-29(17(2)3)39-16-40-30(33)18(4)5;1-7-22(46)42-13-18(6)43-19(14-42)11-12-38-30-25-31(26(35)24(27(30)37)23-20(36)9-8-10-21(23)45)44(34(47)41-33(25)43)32-28(16(2)3)39-15-40-29(32)17(4)5;1-7-22(45)41-13-18(6)42-19(14-41)11-12-47-32-25-30(26(35)24(27(32)37)23-20(36)9-8-10-21(23)44)43(34(46)40-33(25)42)31-28(16(2)3)38-15-39-29(31)17(4)5;1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(25(34)23(26(31)36)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41)30-27(15(2)3)37-14-38-28(30)16(4)5/h8-11,16-20,46H,1,12-15H2,2-7H3;7-10,15-19,38,45H,1,11-14H2,2-6H3;7-10,15-19,44H,1,11-14H2,2-6H3;7-10,14-18,43H,1,11-13H2,2-6H3
InChIKeyODNMTVRVQUSMDY-UHFFFAOYSA-N
XLogP24.82
TPSA442.30 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms188
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002674.66
LogP ≤ 524.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167633556) is 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)NCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)OCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(Cl)c(-c5c(O)cccc5F)c(F)c(c34)SCC2C1.
What is the InChIKey of 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is ODNMTVRVQUSMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF2N7O3.C34H36ClF2N7O3.C34H35ClF2N6O4.C33H33ClF2N6O3S/c1-8-23(47)43-14-19(6)44-20(15-43)12-13-42(7)32-26-31(27(36)25(28(32)38)24-21(37)10-9-11-22(24)46)45(35(48)41-34(26)44)33-29(17(2)3)39-16-40-30(33)18(4)5;1-7-22(46)42-13-18(6)43-19(14-42)11-12-38-30-25-31(26(35)24(27(30)37)23-20(36)9-8-10-21(23)45)44(34(47)41-33(25)43)32-28(16(2)3)39-15-40-29(32)17(4)5;1-7-22(45)41-13-18(6)42-19(14-41)11-12-47-32-25-30(26(35)24(27(32)37)23-20(36)9-8-10-21(23)44)43(34(46)40-33(25)42)31-28(16(2)3)38-15-39-29(31)17(4)5;1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(25(34)23(26(31)36)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41)30-27(15(2)3)37-14-38-28(30)16(4)5/h8-11,16-20,46H,1,12-15H2,2-7H3;7-10,15-19,38,45H,1,11-14H2,2-6H3;7-10,15-19,44H,1,11-14H2,2-6H3;7-10,14-18,43H,1,11-13H2,2-6H3.
What are the key properties of 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 2674.66 g/mol, XLogP of 24.82, 20 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3,10-dimethyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167633556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).