4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C24H30F3N7S — CID 134353005

About 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353005) has the molecular formula C24H30F3N7S and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 134353005
• Molecular Formula: C24H30F3N7S
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: Cn1cc(C(C2CCNCC2)N2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1
• InChI: InChI=1S/C24H30F3N7S/c1-32-11-17(10-31-32)20(16-2-5-28-6-3-16)34-13-23(14-34)4-7-33(12-23)21-19-8-18(9-24(25,26)27)35-22(19)30-15-29-21/h8,10-11,15-16,20,28H,2-7,9,12-14H2,1H3
• InChIKey: QGYYQNLDFOFOHR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134353005) is 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-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-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cn1cc(C(C2CCNCC2)N2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cn1.

What is the InChIKey of 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is QGYYQNLDFOFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7S/c1-32-11-17(10-31-32)20(16-2-5-28-6-3-16)34-13-23(14-34)4-7-33(12-23)21-19-8-18(9-24(25,26)27)35-22(19)30-15-29-21/h8,10-11,15-16,20,28H,2-7,9,12-14H2,1H3.

What are the key properties of 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 505.61 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1-methylpyrazol-4-yl)-piperidin-4-ylmethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).