12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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

C35H35F3N6O4 — CID 166056159

About 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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

12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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 (PubChem CID 166056159) has the molecular formula C35H35F3N6O4 and a molecular weight of 660.70 g/mol. Its IUPAC name is 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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.

Molecular Properties

• Compound Name: 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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
• PubChem CID: 166056159
• Molecular Formula: C35H35F3N6O4
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.27
• IUPAC Name: 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C35H35F3N6O4/c1-8-24(46)42-14-22-34(47)41(7)33-31(43(22)13-18(42)6)19-12-21(37)26(25-20(36)10-9-11-23(25)45)27(38)30(19)44(35(33)48)32-28(16(2)3)39-15-40-29(32)17(4)5/h8-12,15-18,22,45H,1,13-14H2,2-7H3
• InChIKey: NFHSFDWTFYJUQH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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?

The IUPAC name of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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 (CID 166056159) is 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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.

What is the SMILES notation for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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?

The canonical SMILES for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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 is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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?

The InChIKey is NFHSFDWTFYJUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N6O4/c1-8-24(46)42-14-22-34(47)41(7)33-31(43(22)13-18(42)6)19-12-21(37)26(25-20(36)10-9-11-23(25)45)27(38)30(19)44(35(33)48)32-28(16(2)3)39-15-40-29(32)17(4)5/h8-12,15-18,22,45H,1,13-14H2,2-7H3.

What are the key properties of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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?

12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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 has a molecular weight of 660.70 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-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 is sourced from PubChem (CID 166056159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).