1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C28H33N9O3 — CID 175165863

About 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 175165863) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 175165863
• Molecular Formula: C28H33N9O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1CC=CCNc1cccnc1N
• InChI: InChI=1S/C28H33N9O3/c1-3-37-22(13-17(2)35-37)27(39)34-28-33-21-14-19(26(30)38)15-23(40-16-18-8-9-18)24(21)36(28)12-5-4-10-31-20-7-6-11-32-25(20)29/h4-7,11,13-15,18,31H,3,8-10,12,16H2,1-2H3,(H2,29,32)(H2,30,38)(H,33,34,39)
• InChIKey: GEULPWCWQSJCDE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 168.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 175165863) is 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1CC=CCNc1cccnc1N.

What is the InChIKey of 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is GEULPWCWQSJCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-3-37-22(13-17(2)35-37)27(39)34-28-33-21-14-19(26(30)38)15-23(40-16-18-8-9-18)24(21)36(28)12-5-4-10-31-20-7-6-11-32-25(20)29/h4-7,11,13-15,18,31H,3,8-10,12,16H2,1-2H3,(H2,29,32)(H2,30,38)(H,33,34,39).

What are the key properties of 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-amino-3-pyridinyl)amino]but-2-enyl]-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 175165863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).