(1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide

C26H31N7O3S — CID 177039780

About (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide

(1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide (PubChem CID 177039780) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide.

Molecular Properties

• Compound Name: (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
• PubChem CID: 177039780
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
• SMILES: CN(C)C1(C#C[C@@H]2CN=C3N(Cc4cnn(C)c4)C(=O)c4cc(S(=O)(=O)NC5(C)CC5)ccc4N32)CC1
• InChI: InChI=1S/C26H31N7O3S/c1-25(9-10-25)29-37(35,36)20-5-6-22-21(13-20)23(34)32(17-18-14-28-31(4)16-18)24-27-15-19(33(22)24)7-8-26(11-12-26)30(2)3/h5-6,13-14,16,19,29H,9-12,15,17H2,1-4H3/t19-/m1/s1
• InChIKey: ZJILEAHUBMVFGT-LJQANCHMSA-N
• XLogP: 1.55
• TPSA: 103.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?

The IUPAC name of (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide (CID 177039780) is (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide.

What is the SMILES notation for (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?

The canonical SMILES for (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide is CN(C)C1(C#C[C@@H]2CN=C3N(Cc4cnn(C)c4)C(=O)c4cc(S(=O)(=O)NC5(C)CC5)ccc4N32)CC1.

What is the InChIKey of (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?

The InChIKey is ZJILEAHUBMVFGT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-25(9-10-25)29-37(35,36)20-5-6-22-21(13-20)23(34)32(17-18-14-28-31(4)16-18)24-27-15-19(33(22)24)7-8-26(11-12-26)30(2)3/h5-6,13-14,16,19,29H,9-12,15,17H2,1-4H3/t19-/m1/s1.

What are the key properties of (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide?

(1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide has a molecular weight of 521.65 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[1-(dimethylamino)cyclopropyl]ethynyl]-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide is sourced from PubChem (CID 177039780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).