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

C23H29F3N6S — CID 134353070

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

4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134353070) has the molecular formula C23H29F3N6S and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 134353070
• Molecular Formula: C23H29F3N6S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.21
• IUPAC Name: 4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CC(C)C[C@@H](c1cnn(C)c1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
• InChI: InChI=1S/C23H29F3N6S/c1-15(2)6-19(16-9-29-30(3)10-16)32-12-22(13-32)4-5-31(11-22)20-18-7-17(8-23(24,25)26)33-21(18)28-14-27-20/h7,9-10,14-15,19H,4-6,8,11-13H2,1-3H3/t19-/m0/s1
• InChIKey: NBFNEHGHNNYFHP-IBGZPJMESA-N
• XLogP: 4.83
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134353070) is 4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-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-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

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

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

The InChIKey is NBFNEHGHNNYFHP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29F3N6S/c1-15(2)6-19(16-9-29-30(3)10-16)32-12-22(13-32)4-5-31(11-22)20-18-7-17(8-23(24,25)26)33-21(18)28-14-27-20/h7,9-10,14-15,19H,4-6,8,11-13H2,1-3H3/t19-/m0/s1.

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

4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 478.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S)-3-methyl-1-(1-methylpyrazol-4-yl)butyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134353070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).