(15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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

C21H19ClN6O2S — CID 138525201

About (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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 (PubChem CID 138525201) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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.

Molecular Properties

• Compound Name: (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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
• PubChem CID: 138525201
• Molecular Formula: C21H19ClN6O2S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.10
• IUPAC Name: (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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
• SMILES: CCOc1nc(Cl)cc(Nc2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1
• InChI: InChI=1S/C21H19ClN6O2S/c1-3-30-21-26-14(22)8-16(28-21)27-15-7-4-11-12(25-15)5-6-13-17(11)18-19(31-13)20(29)24-10(2)9-23-18/h4-8,10,23H,3,9H2,1-2H3,(H,24,29)(H,25,26,27,28)/t10-/m1/s1
• InChIKey: MUWSCQUWFCEEGU-SNVBAGLBSA-N
• XLogP: 4.58
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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?

The IUPAC name of (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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 (CID 138525201) is (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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.

What is the SMILES notation for (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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?

The canonical SMILES for (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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 is CCOc1nc(Cl)cc(Nc2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1.

What is the InChIKey of (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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?

The InChIKey is MUWSCQUWFCEEGU-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-3-30-21-26-14(22)8-16(28-21)27-15-7-4-11-12(25-15)5-6-13-17(11)18-19(31-13)20(29)24-10(2)9-23-18/h4-8,10,23H,3,9H2,1-2H3,(H,24,29)(H,25,26,27,28)/t10-/m1/s1.

What are the key properties of (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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 has a molecular weight of 454.94 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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 is sourced from PubChem (CID 138525201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).