2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid

C28H32ClN7O5S — CID 175776723

IUPAC2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid
SMILESCc1cnc(NC2CCOCC2)nc1-n1cc(C(N)=O)nc1C(CN)c1cccc(Cl)c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C22H26ClN7O2.C6H6O3S/c1-13-11-26-22(27-16-5-7-32-8-6-16)29-20(13)30-12-18(19(25)31)28-21(30)17(10-24)14-3-2-4-15(23)9-14;7-10(8,9)6-4-2-1-3-5-6/h2-4,9,11-12,16-17H,5-8,10,24H2,1H3,(H2,25,31)(H,26,27,29);1-5H,(H,7,8,9)
InChIKeyODOVTUIREZAMQF-UHFFFAOYSA-N
MW614.13 g/mol
LogP3.34
Rot. Bonds8

About 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid

2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid (PubChem CID 175776723) has the molecular formula C28H32ClN7O5S and a molecular weight of 614.13 g/mol. Its IUPAC name is 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid
PubChem CID175776723
Molecular FormulaC28H32ClN7O5S
Molecular Weight614.13 g/mol
Exact Mass613.19
IUPAC Name2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid
SMILESCc1cnc(NC2CCOCC2)nc1-n1cc(C(N)=O)nc1C(CN)c1cccc(Cl)c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C22H26ClN7O2.C6H6O3S/c1-13-11-26-22(27-16-5-7-32-8-6-16)29-20(13)30-12-18(19(25)31)28-21(30)17(10-24)14-3-2-4-15(23)9-14;7-10(8,9)6-4-2-1-3-5-6/h2-4,9,11-12,16-17H,5-8,10,24H2,1H3,(H2,25,31)(H,26,27,29);1-5H,(H,7,8,9)
InChIKeyODOVTUIREZAMQF-UHFFFAOYSA-N
XLogP3.34
TPSA188.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.13
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid?
The IUPAC name of 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid (CID 175776723) is 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid.
What is the SMILES notation for 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid?
The canonical SMILES for 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid is Cc1cnc(NC2CCOCC2)nc1-n1cc(C(N)=O)nc1C(CN)c1cccc(Cl)c1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid?
The InChIKey is ODOVTUIREZAMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2.C6H6O3S/c1-13-11-26-22(27-16-5-7-32-8-6-16)29-20(13)30-12-18(19(25)31)28-21(30)17(10-24)14-3-2-4-15(23)9-14;7-10(8,9)6-4-2-1-3-5-6/h2-4,9,11-12,16-17H,5-8,10,24H2,1H3,(H2,25,31)(H,26,27,29);1-5H,(H,7,8,9).
What are the key properties of 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid?
2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid has a molecular weight of 614.13 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid is sourced from PubChem (CID 175776723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).