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

C21H24N8O — CID 11618330

IUPAC3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1
InChIInChI=1S/C21H24N8O/c1-5-29-18(8-9-25-29)28-21(30)15-7-6-14(4)17(10-15)27-20-16(11-22)19(23-12-24-20)26-13(2)3/h6-10,12-13H,5H2,1-4H3,(H,28,30)(H2,23,24,26,27)
InChIKeyRJHSFROTHLVFBY-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.69
Rot. Bonds7

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

3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (PubChem CID 11618330) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
PubChem CID11618330
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1
InChIInChI=1S/C21H24N8O/c1-5-29-18(8-9-25-29)28-21(30)15-7-6-14(4)17(10-15)27-20-16(11-22)19(23-12-24-20)26-13(2)3/h6-10,12-13H,5H2,1-4H3,(H,28,30)(H2,23,24,26,27)
InChIKeyRJHSFROTHLVFBY-UHFFFAOYSA-N
XLogP3.69
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The IUPAC name of 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (CID 11618330) is 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The canonical SMILES for 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is CCn1nccc1NC(=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-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The InChIKey is RJHSFROTHLVFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-5-29-18(8-9-25-29)28-21(30)15-7-6-14(4)17(10-15)27-20-16(11-22)19(23-12-24-20)26-13(2)3/h6-10,12-13H,5H2,1-4H3,(H,28,30)(H2,23,24,26,27).
What are the key properties of 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide has a molecular weight of 404.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 11618330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).