5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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

C24H25ClN6O2S — CID 142737507

About 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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

5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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 (PubChem CID 142737507) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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
• PubChem CID: 142737507
• Molecular Formula: C24H25ClN6O2S
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.14
• IUPAC Name: 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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
• SMILES: CC1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN(C)C(C)C)ccc4c23)C(=O)N1
• InChI: InChI=1S/C24H25ClN6O2S/c1-12(2)31(4)11-14-10-27-24(25)30-23(14)33-18-8-5-15-16(29-18)6-7-17-19(15)20-21(34-17)22(32)28-13(3)9-26-20/h5-8,10,12-13,26H,9,11H2,1-4H3,(H,28,32)
• InChIKey: GIPBOZMOWOAZDM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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?

The IUPAC name of 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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 (CID 142737507) is 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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.

What is the SMILES notation for 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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?

The canonical SMILES for 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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 is CC1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN(C)C(C)C)ccc4c23)C(=O)N1.

What is the InChIKey of 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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?

The InChIKey is GIPBOZMOWOAZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-12(2)31(4)11-14-10-27-24(25)30-23(14)33-18-8-5-15-16(29-18)6-7-17-19(15)20-21(34-17)22(32)28-13(3)9-26-20/h5-8,10,12-13,26H,9,11H2,1-4H3,(H,28,32).

What are the key properties of 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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?

5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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 has a molecular weight of 497.02 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-[[methyl(propan-2-yl)amino]methyl]pyrimidin-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 is sourced from PubChem (CID 142737507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).