11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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

C33H33ClF2N6O3S — CID 165159209

About 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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

11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 165159209) has the molecular formula C33H33ClF2N6O3S and a molecular weight of 667.18 g/mol. Its IUPAC name is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 Name: 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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: 165159209
• Molecular Formula: C33H33ClF2N6O3S
• Molecular Weight: 667.18 g/mol
• Exact Mass: 666.20
• IUPAC Name: 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)SCC2C1
• InChI: InChI=1S/C33H33ClF2N6O3S/c1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(26(36)23(25(31)34)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/h7-10,14-18,43H,1,11-13H2,2-6H3
• InChIKey: RASWRBGLJMTSJR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.18
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-13-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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 165159209) is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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(F)c(-c5c(O)cccc5F)c(Cl)c(c34)SCC2C1.

What is the InChIKey of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 RASWRBGLJMTSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O3S/c1-7-21(44)40-11-17(6)41-18(12-40)13-46-31-24-29(26(36)23(25(31)34)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/h7-10,14-18,43H,1,11-13H2,2-6H3.

What are the key properties of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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?

11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 667.18 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-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 165159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).