2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide

C26H33F3N8O5S — CID 176890490

About 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide

2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide (PubChem CID 176890490) has the molecular formula C26H33F3N8O5S and a molecular weight of 626.66 g/mol. Its IUPAC name is 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide
• PubChem CID: 176890490
• Molecular Formula: C26H33F3N8O5S
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.22
• IUPAC Name: 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide
• SMILES: CONc1nc2c(N3CCN(C(=O)CC(F)(F)F)[C@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc2c(=O)n1Cc1cnn(C)c1
• InChI: InChI=1S/C26H33F3N8O5S/c1-16-13-35(7-8-36(16)21(38)11-26(27,28)29)20-10-18(43(40,41)33-25(2)5-6-25)9-19-22(20)31-24(32-42-4)37(23(19)39)15-17-12-30-34(3)14-17/h9-10,12,14,16,33H,5-8,11,13,15H2,1-4H3,(H,31,32)/t16-/m1/s1
• InChIKey: KJIDQMBOWXTLSK-MRXNPFEDSA-N
• XLogP: 1.97
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide?

The IUPAC name of 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide (CID 176890490) is 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide.

What is the SMILES notation for 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide?

The canonical SMILES for 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide is CONc1nc2c(N3CCN(C(=O)CC(F)(F)F)[C@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc2c(=O)n1Cc1cnn(C)c1.

What is the InChIKey of 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide?

The InChIKey is KJIDQMBOWXTLSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33F3N8O5S/c1-16-13-35(7-8-36(16)21(38)11-26(27,28)29)20-10-18(43(40,41)33-25(2)5-6-25)9-19-22(20)31-24(32-42-4)37(23(19)39)15-17-12-30-34(3)14-17/h9-10,12,14,16,33H,5-8,11,13,15H2,1-4H3,(H,31,32)/t16-/m1/s1.

What are the key properties of 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide?

2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide has a molecular weight of 626.66 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide is sourced from PubChem (CID 176890490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).