1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone

C28H40N8O2S — CID 158770450

About 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 158770450) has the molecular formula C28H40N8O2S and a molecular weight of 552.75 g/mol. Its IUPAC name is 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 158770450
• Molecular Formula: C28H40N8O2S
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.30
• IUPAC Name: 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone
• SMILES: CC(=O)N1CCCN(C2CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4snc(C)c34)CC2)CC1
• InChI: InChI=1S/C28H40N8O2S/c1-19-26-27(30-22-4-6-23(7-5-22)35-11-3-10-34(12-13-35)20(2)37)31-25(32-28(26)39-33-19)16-21-17-29-36(18-21)24-8-14-38-15-9-24/h17-18,22-24H,3-16H2,1-2H3,(H,30,31,32)
• InChIKey: IPUJQYVRVNTQOD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone (CID 158770450) is 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4snc(C)c34)CC2)CC1.

What is the InChIKey of 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is IPUJQYVRVNTQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O2S/c1-19-26-27(30-22-4-6-23(7-5-22)35-11-3-10-34(12-13-35)20(2)37)31-25(32-28(26)39-33-19)16-21-17-29-36(18-21)24-8-14-38-15-9-24/h17-18,22-24H,3-16H2,1-2H3,(H,30,31,32).

What are the key properties of 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone?

1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 552.75 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 158770450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).