3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C20H26N6O2 — CID 11567137

IUPAC3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C20H26N6O2/c1-13-7-8-14(19(27)25-28-6)9-16(13)24-17-15(10-21)18(23-12-22-17)26(5)11-20(2,3)4/h7-9,12H,11H2,1-6H3,(H,25,27)(H,22,23,24)
InChIKeyTVPNMNQKHNYGNA-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.17
Rot. Bonds6

About 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11567137) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID11567137
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C20H26N6O2/c1-13-7-8-14(19(27)25-28-6)9-16(13)24-17-15(10-21)18(23-12-22-17)26(5)11-20(2,3)4/h7-9,12H,11H2,1-6H3,(H,25,27)(H,22,23,24)
InChIKeyTVPNMNQKHNYGNA-UHFFFAOYSA-N
XLogP3.17
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-2-(methylamino)pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 9822906
3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 10163686
3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 11508356
3-{[5-cyano-6-(propylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11522952
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11617560
3-({2-amino-5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 11654144
4-Methyl-n-phenyl-3-((3-(4-pyrimidinyl)-2-pyridinyl)amino)benzamide
CID 11617856
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
3-[4-[[4-(4-Cyano-2,6-dimethyl-anilino)pyrimidin-2-yl]amino]-1-piperidyl]benzamide
CID 52943897
3-{[5-cyano-6-(methylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11587673
3-({4-[(5-Fluoro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138021
3-({4-[(5-Amino-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138024

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 11567137) is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2ncnc(N(C)CC(C)(C)C)c2C#N)c1.
What is the InChIKey of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is TVPNMNQKHNYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13-7-8-14(19(27)25-28-6)9-16(13)24-17-15(10-21)18(23-12-22-17)26(5)11-20(2,3)4/h7-9,12H,11H2,1-6H3,(H,25,27)(H,22,23,24).
What are the key properties of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 382.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11567137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).