N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

C22H21N7O — CID 91211398

IUPACN-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
SMILESCNc1cc(-n2nccc2Nc2cc(NC(=O)c3ccccc3)ccc2C)ncn1
InChIInChI=1S/C22H21N7O/c1-15-8-9-17(27-22(30)16-6-4-3-5-7-16)12-18(15)28-20-10-11-26-29(20)21-13-19(23-2)24-14-25-21/h3-14,28H,1-2H3,(H,27,30)(H,23,24,25)
InChIKeyUMPXTOJUWIGAMQ-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.01
Rot. Bonds6

About N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (PubChem CID 91211398) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
PubChem CID91211398
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC NameN-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
SMILESCNc1cc(-n2nccc2Nc2cc(NC(=O)c3ccccc3)ccc2C)ncn1
InChIInChI=1S/C22H21N7O/c1-15-8-9-17(27-22(30)16-6-4-3-5-7-16)12-18(15)28-20-10-11-26-29(20)21-13-19(23-2)24-14-25-21/h3-14,28H,1-2H3,(H,27,30)(H,23,24,25)
InChIKeyUMPXTOJUWIGAMQ-UHFFFAOYSA-N
XLogP4.01
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 90719951
5-methyl-6-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]pyridine-2-carboxylic acid
CID 68701250
N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
CID 59173673
5-methyl-6-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 25057280
N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 71102657
3-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68702675
3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane
CID 143654140
N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 25057284
1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
CID 59173343
3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 88536126
3-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703958
3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703008

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
The IUPAC name of N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (CID 91211398) is N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is CNc1cc(-n2nccc2Nc2cc(NC(=O)c3ccccc3)ccc2C)ncn1.
What is the InChIKey of N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
The InChIKey is UMPXTOJUWIGAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-15-8-9-17(27-22(30)16-6-4-3-5-7-16)12-18(15)28-20-10-11-26-29(20)21-13-19(23-2)24-14-25-21/h3-14,28H,1-2H3,(H,27,30)(H,23,24,25).
What are the key properties of N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide has a molecular weight of 399.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 91211398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).