1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone

C27H28N8OS2 — CID 157308006

About 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone

1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone (PubChem CID 157308006) has the molecular formula C27H28N8OS2 and a molecular weight of 544.71 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
• PubChem CID: 157308006
• Molecular Formula: C27H28N8OS2
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.18
• IUPAC Name: 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
• SMILES: Cc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCN(c4ccncc4)CC3)n2)s1
• InChI: InChI=1S/C27H28N8OS2/c1-18-17-29-26(37-18)31-24-30-25(35-14-12-34(13-15-35)21-8-10-28-11-9-21)33-27(32-24)38-22-6-2-19(3-7-22)16-23(36)20-4-5-20/h2-3,6-11,17,20H,4-5,12-16H2,1H3,(H,29,30,31,32,33)
• InChIKey: DYPGSUXIURVXBP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 100.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone (CID 157308006) is 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone is Cc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCN(c4ccncc4)CC3)n2)s1.

What is the InChIKey of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

The InChIKey is DYPGSUXIURVXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8OS2/c1-18-17-29-26(37-18)31-24-30-25(35-14-12-34(13-15-35)21-8-10-28-11-9-21)33-27(32-24)38-22-6-2-19(3-7-22)16-23(36)20-4-5-20/h2-3,6-11,17,20H,4-5,12-16H2,1H3,(H,29,30,31,32,33).

What are the key properties of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?

1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone has a molecular weight of 544.71 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone is sourced from PubChem (CID 157308006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).