molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine

C23H24F3N7S — CID 164998842

About molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine

molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine (PubChem CID 164998842) has the molecular formula C23H24F3N7S and a molecular weight of 487.56 g/mol. Its IUPAC name is molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine.

Molecular Properties

• Compound Name: molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
• PubChem CID: 164998842
• Molecular Formula: C23H24F3N7S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.18
• IUPAC Name: molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
• SMILES: FC(F)(F)Cc1cc2c(N3CCC4(CC(Nc5ccc(-c6ncn[nH]6)cc5)C4)C3)ncnc2s1.[H][H]
• InChI: InChI=1S/C23H22F3N7S.H2/c24-23(25,26)10-17-7-18-20(28-12-29-21(18)34-17)33-6-5-22(11-33)8-16(9-22)31-15-3-1-14(2-4-15)19-27-13-30-32-19;/h1-4,7,12-13,16,31H,5-6,8-11H2,(H,27,30,32);1H
• InChIKey: HYBMJEGCDXYBNF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine?

The IUPAC name of molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine (CID 164998842) is molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine.

What is the SMILES notation for molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine?

The canonical SMILES for molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine is FC(F)(F)Cc1cc2c(N3CCC4(CC(Nc5ccc(-c6ncn[nH]6)cc5)C4)C3)ncnc2s1.[H][H].

What is the InChIKey of molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine?

The InChIKey is HYBMJEGCDXYBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7S.H2/c24-23(25,26)10-17-7-18-20(28-12-29-21(18)34-17)33-6-5-22(11-33)8-16(9-22)31-15-3-1-14(2-4-15)19-27-13-30-32-19;/h1-4,7,12-13,16,31H,5-6,8-11H2,(H,27,30,32);1H.

What are the key properties of molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine?

molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine has a molecular weight of 487.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine is sourced from PubChem (CID 164998842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).