12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

C33H36ClFN8O3 — CID 165159165

About 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 165159165) has the molecular formula C33H36ClFN8O3 and a molecular weight of 647.16 g/mol. Its IUPAC name is 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

• Compound Name: 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• PubChem CID: 165159165
• Molecular Formula: C33H36ClFN8O3
• Molecular Weight: 647.16 g/mol
• Exact Mass: 646.26
• IUPAC Name: 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CCC2C1
• InChI: InChI=1S/C33H36ClFN8O3/c1-7-22(45)41-13-14-42-19(15-41)11-12-40(6)29-24-31(42)39-33(46)43(30-26(17(2)3)36-16-37-27(30)18(4)5)32(24)38-28(25(29)34)23-20(35)9-8-10-21(23)44/h7-10,16-19,44H,1,11-15H2,2-6H3
• InChIKey: OLVOSCBISMARMW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.16
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The IUPAC name of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 165159165) is 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

What is the SMILES notation for 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The canonical SMILES for 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CCC2C1.

What is the InChIKey of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The InChIKey is OLVOSCBISMARMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN8O3/c1-7-22(45)41-13-14-42-19(15-41)11-12-40(6)29-24-31(42)39-33(46)43(30-26(17(2)3)36-16-37-27(30)18(4)5)32(24)38-28(25(29)34)23-20(35)9-8-10-21(23)44/h7-10,16-19,44H,1,11-15H2,2-6H3.

What are the key properties of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 647.16 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-(2-fluoro-6-hydroxyphenyl)-10-methyl-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 165159165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).