(15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-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

C24H23ClN8O3S — CID 170969557

About (15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-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-methyl-2-oxopiperazin-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 170969557) has the molecular formula C24H23ClN8O3S and a molecular weight of 539.02 g/mol. Its IUPAC name is (15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-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-methyl-2-oxopiperazin-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: 170969557
• Molecular Formula: C24H23ClN8O3S
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.13
• IUPAC Name: (15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-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(C)CC5=O)cnc4c23)C(=O)N1
• InChI: InChI=1S/C24H23ClN8O3S/c1-12-7-26-20-18-15(37-21(20)22(35)29-12)4-3-14-19(18)27-9-16(30-14)36-23-13(8-28-24(25)31-23)10-33-6-5-32(2)11-17(33)34/h3-4,8-9,12,26H,5-7,10-11H2,1-2H3,(H,29,35)/t12-/m1/s1
• InChIKey: QFQDIZNBNIZHDN-GFCCVEGCSA-N
• XLogP: 2.90
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	2.90
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-methyl-2-oxopiperazin-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-methyl-2-oxopiperazin-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 170969557) is (15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-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-methyl-2-oxopiperazin-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-methyl-2-oxopiperazin-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(C)CC5=O)cnc4c23)C(=O)N1.

What is the InChIKey of (15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-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 QFQDIZNBNIZHDN-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H23ClN8O3S/c1-12-7-26-20-18-15(37-21(20)22(35)29-12)4-3-14-19(18)27-9-16(30-14)36-23-13(8-28-24(25)31-23)10-33-6-5-32(2)11-17(33)34/h3-4,8-9,12,26H,5-7,10-11H2,1-2H3,(H,29,35)/t12-/m1/s1.

What are the key properties of (15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-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-methyl-2-oxopiperazin-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 539.02 g/mol, XLogP of 2.90, 4 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-methyl-2-oxopiperazin-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 170969557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).