1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate

C31H31N7O13-6 — CID 19875923

IUPAC1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate
SMILESCc1ccc(Cn2c(NC3CCCN(CCNc4ncccn4)CC3)nc3ccccc32)o1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/C25H31N7O.3C2H2O4/c1-19-9-10-21(33-19)18-32-23-8-3-2-7-22(23)30-25(32)29-20-6-4-15-31(16-11-20)17-14-28-24-26-12-5-13-27-24;3*3-1(4)2(5)6/h2-3,5,7-10,12-13,20H,4,6,11,14-18H2,1H3,(H,29,30)(H,26,27,28);3*(H,3,4)(H,5,6)/p-6
InChIKeySDXKSRSRUKVGSJ-UHFFFAOYSA-H
MW709.63 g/mol
LogP-6.39
Rot. Bonds8

About 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate

1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate (PubChem CID 19875923) has the molecular formula C31H31N7O13-6 and a molecular weight of 709.63 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate
PubChem CID19875923
Molecular FormulaC31H31N7O13-6
Molecular Weight709.63 g/mol
Exact Mass709.20
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate
SMILESCc1ccc(Cn2c(NC3CCCN(CCNc4ncccn4)CC3)nc3ccccc32)o1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/C25H31N7O.3C2H2O4/c1-19-9-10-21(33-19)18-32-23-8-3-2-7-22(23)30-25(32)29-20-6-4-15-31(16-11-20)17-14-28-24-26-12-5-13-27-24;3*3-1(4)2(5)6/h2-3,5,7-10,12-13,20H,4,6,11,14-18H2,1H3,(H,29,30)(H,26,27,28);3*(H,3,4)(H,5,6)/p-6
InChIKeySDXKSRSRUKVGSJ-UHFFFAOYSA-H
XLogP-6.39
TPSA324.82 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.63
LogP ≤ 5-6.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
CID 67895703
bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate
CID 70358450
1-(pyridin-2-ylmethyl)-N-[1-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine
CID 15037489
1-methyl-N-[2-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]indole-2-carboxamide
CID 19105058
3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide
CID 54014353
7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 15037439
3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine;oxalic acid
CID 86743720
ethyl 4-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22009363
2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylurea
CID 156649814
1-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-sulfanylurea
CID 88707524
5-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]furan-3-carboxylic acid
CID 67885256
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-amine
CID 22343470

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate (CID 19875923) is 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate is Cc1ccc(Cn2c(NC3CCCN(CCNc4ncccn4)CC3)nc3ccccc32)o1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate?
The InChIKey is SDXKSRSRUKVGSJ-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H31N7O.3C2H2O4/c1-19-9-10-21(33-19)18-32-23-8-3-2-7-22(23)30-25(32)29-20-6-4-15-31(16-11-20)17-14-28-24-26-12-5-13-27-24;3*3-1(4)2(5)6/h2-3,5,7-10,12-13,20H,4,6,11,14-18H2,1H3,(H,29,30)(H,26,27,28);3*(H,3,4)(H,5,6)/p-6.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate?
1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate has a molecular weight of 709.63 g/mol, XLogP of -6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate is sourced from PubChem (CID 19875923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).