(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane

C52H60ClFN12O4S2 — CID 145047098

About (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane

(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane (PubChem CID 145047098) has the molecular formula C52H60ClFN12O4S2 and a molecular weight of 1035.72 g/mol. Its IUPAC name is (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane.

Molecular Properties

• Compound Name: (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
• PubChem CID: 145047098
• Molecular Formula: C52H60ClFN12O4S2
• Molecular Weight: 1035.72 g/mol
• Exact Mass: 1034.40
• IUPAC Name: (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
• SMILES: CC.C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN(C)C(C)(C)C)ccc4c23)C(=O)N1.C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(F)ncc5CN(C)C(C)(C)C)ccc4c23)C(=O)N1
• InChI: InChI=1S/C25H27ClN6O2S.C25H27FN6O2S.C2H6/c2*1-13-10-27-20-19-15-6-9-18(30-16(15)7-8-17(19)35-21(20)22(33)29-13)34-23-14(11-28-24(26)31-23)12-32(5)25(2,3)4;1-2/h2*6-9,11,13,27H,10,12H2,1-5H3,(H,29,33);1-2H3/t2*13-;/m11./s1
• InChIKey: UARFQHJEGDWMAI-WFEKIRLUSA-N
• XLogP: 11.43
• TPSA: 184.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.72
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?

The IUPAC name of (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane (CID 145047098) is (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane.

What is the SMILES notation for (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?

The canonical SMILES for (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane is CC.C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN(C)C(C)(C)C)ccc4c23)C(=O)N1.C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(F)ncc5CN(C)C(C)(C)C)ccc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?

The InChIKey is UARFQHJEGDWMAI-WFEKIRLUSA-N. The full InChI is InChI=1S/C25H27ClN6O2S.C25H27FN6O2S.C2H6/c2*1-13-10-27-20-19-15-6-9-18(30-16(15)7-8-17(19)35-21(20)22(33)29-13)34-23-14(11-28-24(26)31-23)12-32(5)25(2,3)4;1-2/h2*6-9,11,13,27H,10,12H2,1-5H3,(H,29,33);1-2H3/t2*13-;/m11./s1.

What are the key properties of (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane?

(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane has a molecular weight of 1035.72 g/mol, XLogP of 11.43, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-chloropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15R)-5-[5-[[tert-butyl(methyl)amino]methyl]-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane is sourced from PubChem (CID 145047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).