[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid

C35H36N8O5 — CID 67159743

About [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid

[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid (PubChem CID 67159743) has the molecular formula C35H36N8O5 and a molecular weight of 648.72 g/mol. Its IUPAC name is [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid
• PubChem CID: 67159743
• Molecular Formula: C35H36N8O5
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.28
• IUPAC Name: [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n2cc(NC(=O)O)nc2n1
• InChI: InChI=1S/C35H36N8O5/c1-21-26(6-5-7-27(21)37-30(44)22-8-12-24(13-9-22)35(2,3)4)29-40-32(43-20-28(39-34(46)47)38-33(43)41-29)36-25-14-10-23(11-15-25)31(45)42-16-18-48-19-17-42/h5-15,20,39H,16-19H2,1-4H3,(H,37,44)(H,46,47)(H,36,38,40,41)
• InChIKey: RUKLRVKQQPKBKN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 163.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid?

The IUPAC name of [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid (CID 67159743) is [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid.

What is the SMILES notation for [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid?

The canonical SMILES for [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n2cc(NC(=O)O)nc2n1.

What is the InChIKey of [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid?

The InChIKey is RUKLRVKQQPKBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O5/c1-21-26(6-5-7-27(21)37-30(44)22-8-12-24(13-9-22)35(2,3)4)29-40-32(43-20-28(39-34(46)47)38-33(43)41-29)36-25-14-10-23(11-15-25)31(45)42-16-18-48-19-17-42/h5-15,20,39H,16-19H2,1-4H3,(H,37,44)(H,46,47)(H,36,38,40,41).

What are the key properties of [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid?

[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid has a molecular weight of 648.72 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-7-yl]carbamic acid is sourced from PubChem (CID 67159743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).