[4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid

C26H36N8O4 — CID 135361341

About [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid

[4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid (PubChem CID 135361341) has the molecular formula C26H36N8O4 and a molecular weight of 524.63 g/mol. Its IUPAC name is [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid
• PubChem CID: 135361341
• Molecular Formula: C26H36N8O4
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.29
• IUPAC Name: [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid
• SMILES: C=CC(=O)N1CCCC(Nc2nnc(C(N)=O)c(Nc3ccc(CN(C(=O)O)C(C)C(C)(C)C)cc3)n2)C1
• InChI: InChI=1S/C26H36N8O4/c1-6-20(35)33-13-7-8-19(15-33)29-24-30-23(21(22(27)36)31-32-24)28-18-11-9-17(10-12-18)14-34(25(37)38)16(2)26(3,4)5/h6,9-12,16,19H,1,7-8,13-15H2,2-5H3,(H2,27,36)(H,37,38)(H2,28,29,30,32)
• InChIKey: OHDVIPIULHRONS-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid?

The IUPAC name of [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid (CID 135361341) is [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid.

What is the SMILES notation for [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid?

The canonical SMILES for [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid is C=CC(=O)N1CCCC(Nc2nnc(C(N)=O)c(Nc3ccc(CN(C(=O)O)C(C)C(C)(C)C)cc3)n2)C1.

What is the InChIKey of [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid?

The InChIKey is OHDVIPIULHRONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O4/c1-6-20(35)33-13-7-8-19(15-33)29-24-30-23(21(22(27)36)31-32-24)28-18-11-9-17(10-12-18)14-34(25(37)38)16(2)26(3,4)5/h6,9-12,16,19H,1,7-8,13-15H2,2-5H3,(H2,27,36)(H,37,38)(H2,28,29,30,32).

What are the key properties of [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid?

[4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid has a molecular weight of 524.63 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-carbamoyl-3-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2,4-triazin-5-yl]amino]phenyl]methyl-(3,3-dimethylbutan-2-yl)carbamic acid is sourced from PubChem (CID 135361341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).