3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride

C28H27ClN6O — CID 69227970

IUPAC3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)nc(-c2cccnc2)n1.Cl
InChIInChI=1S/C28H26N6O.ClH/c1-18-10-11-23(32-27(35)20-7-5-9-22(14-20)28(3,4)17-29)15-24(18)33-25-13-19(2)31-26(34-25)21-8-6-12-30-16-21;/h5-16H,1-4H3,(H,32,35)(H,31,33,34);1H
InChIKeyKMYCTSYAEYJGJV-UHFFFAOYSA-N
MW499.02 g/mol
LogP6.37
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride (PubChem CID 69227970) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride
PubChem CID69227970
Molecular FormulaC28H27ClN6O
Molecular Weight499.02 g/mol
Exact Mass498.19
IUPAC Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)nc(-c2cccnc2)n1.Cl
InChIInChI=1S/C28H26N6O.ClH/c1-18-10-11-23(32-27(35)20-7-5-9-22(14-20)28(3,4)17-29)15-24(18)33-25-13-19(2)31-26(34-25)21-8-6-12-30-16-21;/h5-16H,1-4H3,(H,32,35)(H,31,33,34);1H
InChIKeyKMYCTSYAEYJGJV-UHFFFAOYSA-N
XLogP6.37
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
3-[(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-(3-methylphenyl)benzamide
CID 164995255
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzamide
CID 68844911
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 69444206
N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride
CID 90353100
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-[5-(methoxymethyl)-3-pyridinyl]-2-methylbenzamide
CID 68845465
4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide
CID 23536120
3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride
CID 90352995
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride (CID 69227970) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride is Cc1cc(Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)nc(-c2cccnc2)n1.Cl.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride?
The InChIKey is KMYCTSYAEYJGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O.ClH/c1-18-10-11-23(32-27(35)20-7-5-9-22(14-20)28(3,4)17-29)15-24(18)33-25-13-19(2)31-26(34-25)21-8-6-12-30-16-21;/h5-16H,1-4H3,(H,32,35)(H,31,33,34);1H.
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride?
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride has a molecular weight of 499.02 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 69227970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).