N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide

C28H24N8O3S2 — CID 23544551

About N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide

N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide (PubChem CID 23544551) has the molecular formula C28H24N8O3S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide
• PubChem CID: 23544551
• Molecular Formula: C28H24N8O3S2
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.14
• IUPAC Name: N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide
• SMILES: CSc1sc(-c2ccnc(Nc3cccc(NC(=O)CCC4NC(=O)CNC4=O)c3)n2)c(-c2cccnc2)c1C#N
• InChI: InChI=1S/C28H24N8O3S2/c1-40-27-19(13-29)24(16-4-3-10-30-14-16)25(41-27)20-9-11-31-28(36-20)34-18-6-2-5-17(12-18)33-22(37)8-7-21-26(39)32-15-23(38)35-21/h2-6,9-12,14,21H,7-8,15H2,1H3,(H,32,39)(H,33,37)(H,35,38)(H,31,34,36)
• InChIKey: LAEDBOMNNJRVKE-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 161.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide?

The IUPAC name of N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide (CID 23544551) is N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide.

What is the SMILES notation for N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide?

The canonical SMILES for N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide is CSc1sc(-c2ccnc(Nc3cccc(NC(=O)CCC4NC(=O)CNC4=O)c3)n2)c(-c2cccnc2)c1C#N.

What is the InChIKey of N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide?

The InChIKey is LAEDBOMNNJRVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O3S2/c1-40-27-19(13-29)24(16-4-3-10-30-14-16)25(41-27)20-9-11-31-28(36-20)34-18-6-2-5-17(12-18)33-22(37)8-7-21-26(39)32-15-23(38)35-21/h2-6,9-12,14,21H,7-8,15H2,1H3,(H,32,39)(H,33,37)(H,35,38)(H,31,34,36).

What are the key properties of N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide?

N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide has a molecular weight of 584.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide is sourced from PubChem (CID 23544551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).