2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

C28H24ClN7O4S — CID 118936820

About 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 118936820) has the molecular formula C28H24ClN7O4S and a molecular weight of 590.07 g/mol. Its IUPAC name is 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
• PubChem CID: 118936820
• Molecular Formula: C28H24ClN7O4S
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.13
• IUPAC Name: 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cnc(Cl)nc2Nc2ccc3c(ccc4sc5c(c43)NC[C@@H](CO)NC5=O)n2)cc1
• InChI: InChI=1S/C28H24ClN7O4S/c1-40-16-4-2-14(3-5-16)10-31-26(38)18-12-32-28(29)36-25(18)35-21-9-6-17-19(34-21)7-8-20-22(17)23-24(41-20)27(39)33-15(13-37)11-30-23/h2-9,12,15,30,37H,10-11,13H2,1H3,(H,31,38)(H,33,39)(H,32,34,35,36)/t15-/m0/s1
• InChIKey: FMJJYSRNTWBQBG-HNNXBMFYSA-N
• XLogP: 4.09
• TPSA: 150.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 118936820) is 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2cnc(Cl)nc2Nc2ccc3c(ccc4sc5c(c43)NC[C@@H](CO)NC5=O)n2)cc1.

What is the InChIKey of 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?

The InChIKey is FMJJYSRNTWBQBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H24ClN7O4S/c1-40-16-4-2-14(3-5-16)10-31-26(38)18-12-32-28(29)36-25(18)35-21-9-6-17-19(34-21)7-8-20-22(17)23-24(41-20)27(39)33-15(13-37)11-30-23/h2-9,12,15,30,37H,10-11,13H2,1H3,(H,31,38)(H,33,39)(H,32,34,35,36)/t15-/m0/s1.

What are the key properties of 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?

2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 590.07 g/mol, XLogP of 4.09, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(15S)-15-(hydroxymethyl)-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-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118936820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).