[4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate

C27H26Cl2N4O3S — CID 87779494

IUPAC[4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3Cl)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C27H26Cl2N4O3S/c1-2-16-37(34,35)36-21-12-10-19(11-13-21)27(25-31-14-5-15-33(25)26(30)32-27)23-9-4-8-22(24(23)29)18-6-3-7-20(28)17-18/h3-4,6-13,17H,2,5,14-16H2,1H3,(H2,30,32)
InChIKeyKQARFBIDQSCLOR-UHFFFAOYSA-N
MW557.50 g/mol
LogP5.46
Rot. Bonds7

About [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate

[4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate (PubChem CID 87779494) has the molecular formula C27H26Cl2N4O3S and a molecular weight of 557.50 g/mol. Its IUPAC name is [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
PubChem CID87779494
Molecular FormulaC27H26Cl2N4O3S
Molecular Weight557.50 g/mol
Exact Mass556.11
IUPAC Name[4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3Cl)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C27H26Cl2N4O3S/c1-2-16-37(34,35)36-21-12-10-19(11-13-21)27(25-31-14-5-15-33(25)26(30)32-27)23-9-4-8-22(24(23)29)18-6-3-7-20(28)17-18/h3-4,6-13,17H,2,5,14-16H2,1H3,(H2,30,32)
InChIKeyKQARFBIDQSCLOR-UHFFFAOYSA-N
XLogP5.46
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate 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 [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate (CID 87779494) is [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3Cl)N=C(N)N3CCCN=C32)cc1.
What is the InChIKey of [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
The InChIKey is KQARFBIDQSCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3S/c1-2-16-37(34,35)36-21-12-10-19(11-13-21)27(25-31-14-5-15-33(25)26(30)32-27)23-9-4-8-22(24(23)29)18-6-3-7-20(28)17-18/h3-4,6-13,17H,2,5,14-16H2,1H3,(H2,30,32).
What are the key properties of [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
[4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate has a molecular weight of 557.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 87779494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).