1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one

C22H22F2N6OS — CID 177039676

About 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one

1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one (PubChem CID 177039676) has the molecular formula C22H22F2N6OS and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one
• PubChem CID: 177039676
• Molecular Formula: C22H22F2N6OS
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one
• SMILES: Cn1cc(CN2C(=O)c3cc(SNC4(C)CC4)ccc3N3C2=NCC3C#CC(F)F)cn1
• InChI: InChI=1S/C22H22F2N6OS/c1-22(7-8-22)27-32-16-4-5-18-17(9-16)20(31)29(13-14-10-26-28(2)12-14)21-25-11-15(30(18)21)3-6-19(23)24/h4-5,9-10,12,15,19,27H,7-8,11,13H2,1-2H3
• InChIKey: JOWJPONGJQYDMY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one?

The IUPAC name of 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one (CID 177039676) is 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one.

What is the SMILES notation for 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one?

The canonical SMILES for 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one is Cn1cc(CN2C(=O)c3cc(SNC4(C)CC4)ccc3N3C2=NCC3C#CC(F)F)cn1.

What is the InChIKey of 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one?

The InChIKey is JOWJPONGJQYDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS/c1-22(7-8-22)27-32-16-4-5-18-17(9-16)20(31)29(13-14-10-26-28(2)12-14)21-25-11-15(30(18)21)3-6-19(23)24/h4-5,9-10,12,15,19,27H,7-8,11,13H2,1-2H3.

What are the key properties of 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one?

1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one has a molecular weight of 456.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluoroprop-1-ynyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-4-[(1-methylpyrazol-4-yl)methyl]-1,2-dihydroimidazo[1,2-a]quinazolin-5-one is sourced from PubChem (CID 177039676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).