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

C22H17N7O — CID 122290401

IUPAC4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C22H17N7O/c1-15-25-20(13-21(26-15)29-12-2-11-24-29)27-18-7-9-19(10-8-18)28-22(30)17-5-3-16(14-23)4-6-17/h2-13H,1H3,(H,28,30)(H,25,26,27)
InChIKeyXPQWASXIXLWXMS-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.84
Rot. Bonds5

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

4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 122290401) has the molecular formula C22H17N7O and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID122290401
Molecular FormulaC22H17N7O
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C22H17N7O/c1-15-25-20(13-21(26-15)29-12-2-11-24-29)27-18-7-9-19(10-8-18)28-22(30)17-5-3-16(14-23)4-6-17/h2-13H,1H3,(H,28,30)(H,25,26,27)
InChIKeyXPQWASXIXLWXMS-UHFFFAOYSA-N
XLogP3.84
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
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
2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072850
4-cyano-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296778
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-acetylphenyl)-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 112850845
4-fluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309974
2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 121072857
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide (CID 122290401) is 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is Cc1nc(Nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc(-n2cccn2)n1.
What is the InChIKey of 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is XPQWASXIXLWXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O/c1-15-25-20(13-21(26-15)29-12-2-11-24-29)27-18-7-9-19(10-8-18)28-22(30)17-5-3-16(14-23)4-6-17/h2-13H,1H3,(H,28,30)(H,25,26,27).
What are the key properties of 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide?
4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 395.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122290401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).