[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C31H48N8O2S — CID 69298922

About [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 69298922) has the molecular formula C31H48N8O2S and a molecular weight of 596.85 g/mol. Its IUPAC name is [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 69298922
• Molecular Formula: C31H48N8O2S
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.36
• IUPAC Name: [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: CCCc1nc(Cn2ncc3c(N4CCN(C(=O)C5CCC(CN(CCOC)C(C)(C)C)CC5)CC4)ncnc32)cs1
• InChI: InChI=1S/C31H48N8O2S/c1-6-7-27-35-25(21-42-27)20-39-29-26(18-34-39)28(32-22-33-29)36-12-14-37(15-13-36)30(40)24-10-8-23(9-11-24)19-38(16-17-41-5)31(2,3)4/h18,21-24H,6-17,19-20H2,1-5H3
• InChIKey: QCFWXRWVKKLTKT-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 92.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 69298922) is [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCCc1nc(Cn2ncc3c(N4CCN(C(=O)C5CCC(CN(CCOC)C(C)(C)C)CC5)CC4)ncnc32)cs1.

What is the InChIKey of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is QCFWXRWVKKLTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N8O2S/c1-6-7-27-35-25(21-42-27)20-39-29-26(18-34-39)28(32-22-33-29)36-12-14-37(15-13-36)30(40)24-10-8-23(9-11-24)19-38(16-17-41-5)31(2,3)4/h18,21-24H,6-17,19-20H2,1-5H3.

What are the key properties of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?

[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 596.85 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 69298922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).