4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C24H31F3N6S — CID 134352945

About 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134352945) has the molecular formula C24H31F3N6S and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 134352945
• Molecular Formula: C24H31F3N6S
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.23
• IUPAC Name: 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CC(C)C(c1cnn(C(C)C)c1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
• InChI: InChI=1S/C24H31F3N6S/c1-15(2)20(17-9-30-33(10-17)16(3)4)32-12-23(13-32)5-6-31(11-23)21-19-7-18(8-24(25,26)27)34-22(19)29-14-28-21/h7,9-10,14-16,20H,5-6,8,11-13H2,1-4H3
• InChIKey: CRNXGHMPAXAIEQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134352945) is 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(C)C(c1cnn(C(C)C)c1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.

What is the InChIKey of 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is CRNXGHMPAXAIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6S/c1-15(2)20(17-9-30-33(10-17)16(3)4)32-12-23(13-32)5-6-31(11-23)21-19-7-18(8-24(25,26)27)34-22(19)29-14-28-21/h7,9-10,14-16,20H,5-6,8,11-13H2,1-4H3.

What are the key properties of 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 492.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methyl-1-(1-propan-2-ylpyrazol-4-yl)propyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134352945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).