2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide

C21H17IN6O — CID 121072850

IUPAC2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccccc3I)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H17IN6O/c1-14-24-19(13-20(25-14)28-12-4-11-23-28)26-15-7-9-16(10-8-15)27-21(29)17-5-2-3-6-18(17)22/h2-13H,1H3,(H,27,29)(H,24,25,26)
InChIKeyCSOCYLIEIJOBGS-UHFFFAOYSA-N
MW496.31 g/mol
LogP4.57
Rot. Bonds5

About 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide

2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 121072850) has the molecular formula C21H17IN6O and a molecular weight of 496.31 g/mol. Its IUPAC name is 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID121072850
Molecular FormulaC21H17IN6O
Molecular Weight496.31 g/mol
Exact Mass496.05
IUPAC Name2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccccc3I)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H17IN6O/c1-14-24-19(13-20(25-14)28-12-4-11-23-28)26-15-7-9-16(10-8-15)27-21(29)17-5-2-3-6-18(17)22/h2-13H,1H3,(H,27,29)(H,24,25,26)
InChIKeyCSOCYLIEIJOBGS-UHFFFAOYSA-N
XLogP4.57
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide 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

1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072769
2,4-difluoro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072795
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072741
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744
4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290401
2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 121072857
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290550
4-N-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 99980122
1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072972

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (CID 121072850) is 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is Cc1nc(Nc2ccc(NC(=O)c3ccccc3I)cc2)cc(-n2cccn2)n1.
What is the InChIKey of 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is CSOCYLIEIJOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN6O/c1-14-24-19(13-20(25-14)28-12-4-11-23-28)26-15-7-9-16(10-8-15)27-21(29)17-5-2-3-6-18(17)22/h2-13H,1H3,(H,27,29)(H,24,25,26).
What are the key properties of 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 496.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 121072850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).