3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine

C22H22F3N7S — CID 162573838

About 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine

3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine (PubChem CID 162573838) has the molecular formula C22H22F3N7S and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine.

Molecular Properties

• Compound Name: 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine
• PubChem CID: 162573838
• Molecular Formula: C22H22F3N7S
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.16
• IUPAC Name: 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine
• SMILES: Cn1nnc2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc21
• InChI: InChI=1S/C22H22F3N7S/c1-31-18-6-13(2-3-17(18)29-30-31)28-14-8-21(9-14)4-5-32(11-21)19-16-7-15(10-22(23,24)25)33-20(16)27-12-26-19/h2-3,6-7,12,14,28H,4-5,8-11H2,1H3
• InChIKey: ZTNUSYUNDFZKNF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine?

The IUPAC name of 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine (CID 162573838) is 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine.

What is the SMILES notation for 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine?

The canonical SMILES for 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine is Cn1nnc2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc21.

What is the InChIKey of 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine?

The InChIKey is ZTNUSYUNDFZKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7S/c1-31-18-6-13(2-3-17(18)29-30-31)28-14-8-21(9-14)4-5-32(11-21)19-16-7-15(10-22(23,24)25)33-20(16)27-12-26-19/h2-3,6-7,12,14,28H,4-5,8-11H2,1H3.

What are the key properties of 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine?

3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine has a molecular weight of 473.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine is sourced from PubChem (CID 162573838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).