2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide

C23H20ClN7O3S — CID 118936952

About 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide

2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide (PubChem CID 118936952) has the molecular formula C23H20ClN7O3S and a molecular weight of 509.98 g/mol. Its IUPAC name is 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide
• PubChem CID: 118936952
• Molecular Formula: C23H20ClN7O3S
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(Nc5nc(Cl)ncc5C(=O)NC5COC5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C23H20ClN7O3S/c1-10-6-25-18-17-12-2-5-16(29-14(12)3-4-15(17)35-19(18)22(33)27-10)30-20-13(7-26-23(24)31-20)21(32)28-11-8-34-9-11/h2-5,7,10-11,25H,6,8-9H2,1H3,(H,27,33)(H,28,32)(H,26,29,30,31)/t10-/m1/s1
• InChIKey: NNPXLTYKOPAIHB-SNVBAGLBSA-N
• XLogP: 3.31
• TPSA: 130.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide (CID 118936952) is 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide is C[C@@H]1CNc2c(sc3ccc4nc(Nc5nc(Cl)ncc5C(=O)NC5COC5)ccc4c23)C(=O)N1.

What is the InChIKey of 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide?

The InChIKey is NNPXLTYKOPAIHB-SNVBAGLBSA-N. The full InChI is InChI=1S/C23H20ClN7O3S/c1-10-6-25-18-17-12-2-5-16(29-14(12)3-4-15(17)35-19(18)22(33)27-10)30-20-13(7-26-23(24)31-20)21(32)28-11-8-34-9-11/h2-5,7,10-11,25H,6,8-9H2,1H3,(H,27,33)(H,28,32)(H,26,29,30,31)/t10-/m1/s1.

What are the key properties of 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide?

2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide has a molecular weight of 509.98 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118936952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).