3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C17H20N6O2 — CID 11508356

IUPAC3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1
InChIInChI=1S/C17H20N6O2/c1-10(2)21-15-13(8-18)16(20-9-19-15)22-14-7-12(6-5-11(14)3)17(24)23-25-4/h5-7,9-10H,1-4H3,(H,23,24)(H2,19,20,21,22)
InChIKeyDEVGLXQREUCUSP-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.51
Rot. Bonds6

About 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11508356) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID11508356
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1
InChIInChI=1S/C17H20N6O2/c1-10(2)21-15-13(8-18)16(20-9-19-15)22-14-7-12(6-5-11(14)3)17(24)23-25-4/h5-7,9-10H,1-4H3,(H,23,24)(H2,19,20,21,22)
InChIKeyDEVGLXQREUCUSP-UHFFFAOYSA-N
XLogP2.51
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 11508356) is 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1.
What is the InChIKey of 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is DEVGLXQREUCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10(2)21-15-13(8-18)16(20-9-19-15)22-14-7-12(6-5-11(14)3)17(24)23-25-4/h5-7,9-10H,1-4H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 340.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11508356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).