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

C28H39N9O5S — CID 176890486

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

2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide (PubChem CID 176890486) has the molecular formula C28H39N9O5S and a molecular weight of 613.75 g/mol. Its IUPAC name is 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide
• PubChem CID: 176890486
• Molecular Formula: C28H39N9O5S
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.28
• IUPAC Name: 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide
• SMILES: CONc1nc2c(N3CCN(C(=O)N4CCCC4)[C@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc2c(=O)n1Cc1cnn(C)c1
• InChI: InChI=1S/C28H39N9O5S/c1-19-16-35(11-12-36(19)27(39)34-9-5-6-10-34)23-14-21(43(40,41)32-28(2)7-8-28)13-22-24(23)30-26(31-42-4)37(25(22)38)18-20-15-29-33(3)17-20/h13-15,17,19,32H,5-12,16,18H2,1-4H3,(H,30,31)/t19-/m1/s1
• InChIKey: NQMRNEPHQUITKF-LJQANCHMSA-N
• XLogP: 1.71
• TPSA: 146.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	1.71
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-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide (CID 176890486) is 2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide is CONc1nc2c(N3CCN(C(=O)N4CCCC4)[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-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide?

The InChIKey is NQMRNEPHQUITKF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H39N9O5S/c1-19-16-35(11-12-36(19)27(39)34-9-5-6-10-34)23-14-21(43(40,41)32-28(2)7-8-28)13-22-24(23)30-26(31-42-4)37(25(22)38)18-20-15-29-33(3)17-20/h13-15,17,19,32H,5-12,16,18H2,1-4H3,(H,30,31)/t19-/m1/s1.

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

2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide has a molecular weight of 613.75 g/mol, XLogP of 1.71, 8 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-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide is sourced from PubChem (CID 176890486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).