3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride

C25H21ClN6O — CID 44532755

IUPAC3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc4[nH]c(-c5ccccc5)cc4c3)n2)c1
InChIInChI=1S/C25H20N6O.ClH/c26-24(32)17-7-4-8-19(13-17)29-25-27-12-11-23(31-25)28-20-9-10-21-18(14-20)15-22(30-21)16-5-2-1-3-6-16;/h1-15,30H,(H2,26,32)(H2,27,28,29,31);1H
InChIKeyVKGUYZKTSRRDHH-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.63
Rot. Bonds6

About 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride

3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride (PubChem CID 44532755) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride
PubChem CID44532755
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc4[nH]c(-c5ccccc5)cc4c3)n2)c1
InChIInChI=1S/C25H20N6O.ClH/c26-24(32)17-7-4-8-19(13-17)29-25-27-12-11-23(31-25)28-20-9-10-21-18(14-20)15-22(30-21)16-5-2-1-3-6-16;/h1-15,30H,(H2,26,32)(H2,27,28,29,31);1H
InChIKeyVKGUYZKTSRRDHH-UHFFFAOYSA-N
XLogP5.63
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride 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 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The IUPAC name of 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride (CID 44532755) is 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride is Cl.NC(=O)c1cccc(Nc2nccc(Nc3ccc4[nH]c(-c5ccccc5)cc4c3)n2)c1.
What is the InChIKey of 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The InChIKey is VKGUYZKTSRRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O.ClH/c26-24(32)17-7-4-8-19(13-17)29-25-27-12-11-23(31-25)28-20-9-10-21-18(14-20)15-22(30-21)16-5-2-1-3-6-16;/h1-15,30H,(H2,26,32)(H2,27,28,29,31);1H.
What are the key properties of 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride has a molecular weight of 456.94 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-phenyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44532755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).