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

C34H33F3N6O4 — CID 166056268

About 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-methyl-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 166056268) has the molecular formula C34H33F3N6O4 and a molecular weight of 646.67 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-methyl-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-methyl-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: 166056268
• Molecular Formula: C34H33F3N6O4
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.25
• IUPAC Name: 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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)Nc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C34H33F3N6O4/c1-7-23(45)41-13-21-33(46)40-29-31(42(21)12-17(41)6)18-11-20(36)25(24-19(35)9-8-10-22(24)44)26(37)30(18)43(34(29)47)32-27(15(2)3)38-14-39-28(32)16(4)5/h7-11,14-17,21,44H,1,12-13H2,2-6H3,(H,40,46)
• InChIKey: COZMYCFNLKCAJD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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-methyl-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-methyl-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 166056268) is 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-methyl-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-methyl-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)Nc3c(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-methyl-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 COZMYCFNLKCAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O4/c1-7-23(45)41-13-21-33(46)40-29-31(42(21)12-17(41)6)18-11-20(36)25(24-19(35)9-8-10-22(24)44)26(37)30(18)43(34(29)47)32-27(15(2)3)38-14-39-28(32)16(4)5/h7-11,14-17,21,44H,1,12-13H2,2-6H3,(H,40,46).

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-methyl-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-methyl-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 646.67 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 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-methyl-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 166056268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).