7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H21F2N5O — CID 156557238

About 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557238) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 156557238
• Molecular Formula: C22H21F2N5O
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.17
• IUPAC Name: 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CN(c1cc(F)cc(CCC2(C)COC2)c1)c1nc2nncn2c2ccc(F)cc12
• InChI: InChI=1S/C22H21F2N5O/c1-22(11-30-12-22)6-5-14-7-16(24)9-17(8-14)28(2)20-18-10-15(23)3-4-19(18)29-13-25-27-21(29)26-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3
• InChIKey: HIFOGGZAAKFHPN-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 55.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557238) is 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(F)cc(CCC2(C)COC2)c1)c1nc2nncn2c2ccc(F)cc12.

What is the InChIKey of 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is HIFOGGZAAKFHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-22(11-30-12-22)6-5-14-7-16(24)9-17(8-14)28(2)20-18-10-15(23)3-4-19(18)29-13-25-27-21(29)26-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3.

What are the key properties of 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 409.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).