2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

C26H34F2N8OS — CID 177265272

About 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (PubChem CID 177265272) has the molecular formula C26H34F2N8OS and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
• PubChem CID: 177265272
• Molecular Formula: C26H34F2N8OS
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
• SMILES: CCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNC4CCC(F)(F)CC4)c4scnc34)nc12
• InChI: InChI=1S/C26H34F2N8OS/c1-2-3-10-35(11-12-37)24-22-20(32-25(29)33-24)15-36(34-22)14-18-5-4-17(23-21(18)31-16-38-23)13-30-19-6-8-26(27,28)9-7-19/h4-5,15-16,19,30,37H,2-3,6-14H2,1H3,(H2,29,32)
• InChIKey: VOWQPOPTAKAGMF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

The IUPAC name of 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (CID 177265272) is 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.

What is the SMILES notation for 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

The canonical SMILES for 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is CCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNC4CCC(F)(F)CC4)c4scnc34)nc12.

What is the InChIKey of 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

The InChIKey is VOWQPOPTAKAGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N8OS/c1-2-3-10-35(11-12-37)24-22-20(32-25(29)33-24)15-36(34-22)14-18-5-4-17(23-21(18)31-16-38-23)13-30-19-6-8-26(27,28)9-7-19/h4-5,15-16,19,30,37H,2-3,6-14H2,1H3,(H2,29,32).

What are the key properties of 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?

2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol has a molecular weight of 544.68 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is sourced from PubChem (CID 177265272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).