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

C20H27N7O2 — CID 11654144

IUPAC3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C20H27N7O2/c1-12-7-8-13(18(28)26-29-6)9-15(12)23-16-14(10-21)17(25-19(22)24-16)27(5)11-20(2,3)4/h7-9H,11H2,1-6H3,(H,26,28)(H3,22,23,24,25)
InChIKeyMXMWXOMNFWLHHQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.76
Rot. Bonds6

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

3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11654144) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID11654144
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C20H27N7O2/c1-12-7-8-13(18(28)26-29-6)9-15(12)23-16-14(10-21)17(25-19(22)24-16)27(5)11-20(2,3)4/h7-9H,11H2,1-6H3,(H,26,28)(H3,22,23,24,25)
InChIKeyMXMWXOMNFWLHHQ-UHFFFAOYSA-N
XLogP2.76
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2,2-dimethylpropyl)(methyl)amino]pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 11567137
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11617560
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide
CID 142506102
3-{[5-cyano-6-(methylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11587673
1-N-[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]methyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 155543588
2-amino-4-(butylamino)-N,N-dimethylquinazoline-7-carboxamide
CID 89992277
4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide
CID 142506238

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 11654144) is 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1.
What is the InChIKey of 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is MXMWXOMNFWLHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-12-7-8-13(18(28)26-29-6)9-15(12)23-16-14(10-21)17(25-19(22)24-16)27(5)11-20(2,3)4/h7-9H,11H2,1-6H3,(H,26,28)(H3,22,23,24,25).
What are the key properties of 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 397.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-cyano-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11654144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).