5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride

C23H28Cl3N5O3 — CID 23062731

About 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride

5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride (PubChem CID 23062731) has the molecular formula C23H28Cl3N5O3 and a molecular weight of 528.87 g/mol. Its IUPAC name is 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
• PubChem CID: 23062731
• Molecular Formula: C23H28Cl3N5O3
• Molecular Weight: 528.87 g/mol
• Exact Mass: 527.13
• IUPAC Name: 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
• SMILES: CN(C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccc(N)cc23)CC1.Cl.Cl
• InChI: InChI=1S/C23H26ClN5O3.2ClH/c1-29(2)16-7-3-13(4-8-16)22(30)28-20-17-11-15(25)6-9-18(17)32-21(20)23(31)27-19-10-5-14(24)12-26-19;;/h5-6,9-13,16H,3-4,7-8,25H2,1-2H3,(H,28,30)(H,26,27,31);2*1H
• InChIKey: YYKURJBWBKGWAG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 113.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.87
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride?

The IUPAC name of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride (CID 23062731) is 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride.

What is the SMILES notation for 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride?

The canonical SMILES for 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride is CN(C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3ccc(N)cc23)CC1.Cl.Cl.

What is the InChIKey of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride?

The InChIKey is YYKURJBWBKGWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3.2ClH/c1-29(2)16-7-3-13(4-8-16)22(30)28-20-17-11-15(25)6-9-18(17)32-21(20)23(31)27-19-10-5-14(24)12-26-19;;/h5-6,9-13,16H,3-4,7-8,25H2,1-2H3,(H,28,30)(H,26,27,31);2*1H.

What are the key properties of 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride?

5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride has a molecular weight of 528.87 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride is sourced from PubChem (CID 23062731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).