8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

C23H20F4N4O2 — CID 57400038

About 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine (PubChem CID 57400038) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
• PubChem CID: 57400038
• Molecular Formula: C23H20F4N4O2
• Molecular Weight: 460.43 g/mol
• Exact Mass: 460.15
• IUPAC Name: 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
• SMILES: COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1
• InChI: InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)
• InChIKey: DOQWIXXNZSOWDD-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?

The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine (CID 57400038) is 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine.

What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?

The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine is COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1.

What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?

The InChIKey is DOQWIXXNZSOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30).

What are the key properties of 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine?

8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine has a molecular weight of 460.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine is sourced from PubChem (CID 57400038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).