(15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

C25H26ClFN8O2S — CID 170969728

About (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

(15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (PubChem CID 170969728) has the molecular formula C25H26ClFN8O2S and a molecular weight of 557.06 g/mol. Its IUPAC name is (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
• PubChem CID: 170969728
• Molecular Formula: C25H26ClFN8O2S
• Molecular Weight: 557.06 g/mol
• Exact Mass: 556.16
• IUPAC Name: (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN5CCN(CCF)CC5)cnc4c23)C(=O)N1
• InChI: InChI=1S/C25H26ClFN8O2S/c1-14-10-28-21-19-17(38-22(21)23(36)31-14)3-2-16-20(19)29-12-18(32-16)37-24-15(11-30-25(26)33-24)13-35-8-6-34(5-4-27)7-9-35/h2-3,11-12,14,28H,4-10,13H2,1H3,(H,31,36)/t14-/m1/s1
• InChIKey: CTRSQCUARWUBIP-CQSZACIVSA-N
• XLogP: 3.71
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.06
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The IUPAC name of (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (CID 170969728) is (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

What is the SMILES notation for (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The canonical SMILES for (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN5CCN(CCF)CC5)cnc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The InChIKey is CTRSQCUARWUBIP-CQSZACIVSA-N. The full InChI is InChI=1S/C25H26ClFN8O2S/c1-14-10-28-21-19-17(38-22(21)23(36)31-14)3-2-16-20(19)29-12-18(32-16)37-24-15(11-30-25(26)33-24)13-35-8-6-34(5-4-27)7-9-35/h2-3,11-12,14,28H,4-10,13H2,1H3,(H,31,36)/t14-/m1/s1.

What are the key properties of (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

(15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one has a molecular weight of 557.06 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is sourced from PubChem (CID 170969728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).