4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C22H23F2N7OS — CID 145450100

About 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 145450100) has the molecular formula C22H23F2N7OS and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
• PubChem CID: 145450100
• Molecular Formula: C22H23F2N7OS
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.17
• IUPAC Name: 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
• SMILES: Cc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(C(C)(F)F)nc54)CC3)sc2c1
• InChI: InChI=1S/C22H23F2N7OS/c1-11-3-8-14-15(9-11)33-21(27-14)30-19(32)12-4-6-13(7-5-12)31-10-26-16-17(25)28-20(22(2,23)24)29-18(16)31/h3,8-10,12-13H,4-7H2,1-2H3,(H2,25,28,29)(H,27,30,32)
• InChIKey: XOCQGKXDFNNROP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 145450100) is 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is Cc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(C(C)(F)F)nc54)CC3)sc2c1.

What is the InChIKey of 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

The InChIKey is XOCQGKXDFNNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7OS/c1-11-3-8-14-15(9-11)33-21(27-14)30-19(32)12-4-6-13(7-5-12)31-10-26-16-17(25)28-20(22(2,23)24)29-18(16)31/h3,8-10,12-13H,4-7H2,1-2H3,(H2,25,28,29)(H,27,30,32).

What are the key properties of 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 145450100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).