11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione

C31H30ClFN8O4 — CID 165159383

About 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione

11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione (PubChem CID 165159383) has the molecular formula C31H30ClFN8O4 and a molecular weight of 633.08 g/mol. Its IUPAC name is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione
• PubChem CID: 165159383
• Molecular Formula: C31H30ClFN8O4
• Molecular Weight: 633.08 g/mol
• Exact Mass: 632.21
• IUPAC Name: 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)NC(=O)C2C1
• InChI: InChI=1S/C31H30ClFN8O4/c1-6-19(43)39-10-11-40-17(12-39)30(44)37-26-21-28(40)38-31(45)41(27-23(14(2)3)34-13-35-24(27)15(4)5)29(21)36-25(22(26)32)20-16(33)8-7-9-18(20)42/h6-9,13-15,17,42H,1,10-12H2,2-5H3,(H,37,44)
• InChIKey: HMGSRYWEQLHODK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.08
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

The IUPAC name of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione (CID 165159383) is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione.

What is the SMILES notation for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

The canonical SMILES for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)NC(=O)C2C1.

What is the InChIKey of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

The InChIKey is HMGSRYWEQLHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN8O4/c1-6-19(43)39-10-11-40-17(12-39)30(44)37-26-21-28(40)38-31(45)41(27-23(14(2)3)34-13-35-24(27)15(4)5)29(21)36-25(22(26)32)20-16(33)8-7-9-18(20)42/h6-9,13-15,17,42H,1,10-12H2,2-5H3,(H,37,44).

What are the key properties of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione has a molecular weight of 633.08 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione is sourced from PubChem (CID 165159383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).