methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

C23H32N8O2S — CID 158662925

About methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 158662925) has the molecular formula C23H32N8O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
• PubChem CID: 158662925
• Molecular Formula: C23H32N8O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.24
• IUPAC Name: methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C2CCC(Nc3nc(Cc4cnn(C)c4)nc4snc(C)c34)CC2)CC1
• InChI: InChI=1S/C23H32N8O2S/c1-15-20-21(26-19(27-22(20)34-28-15)12-16-13-24-29(2)14-16)25-17-4-6-18(7-5-17)30-8-10-31(11-9-30)23(32)33-3/h13-14,17-18H,4-12H2,1-3H3,(H,25,26,27)
• InChIKey: ICZGNTMQRIDDPD-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (CID 158662925) is methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CCC(Nc3nc(Cc4cnn(C)c4)nc4snc(C)c34)CC2)CC1.

What is the InChIKey of methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

The InChIKey is ICZGNTMQRIDDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2S/c1-15-20-21(26-19(27-22(20)34-28-15)12-16-13-24-29(2)14-16)25-17-4-6-18(7-5-17)30-8-10-31(11-9-30)23(32)33-3/h13-14,17-18H,4-12H2,1-3H3,(H,25,26,27).

What are the key properties of methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 484.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[3-methyl-6-[(1-methylpyrazol-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 158662925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).