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

C21H25N9O — CID 11538995

IUPAC3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c1
InChIInChI=1S/C21H25N9O/c1-5-30-17(8-9-24-30)27-20(31)14-7-6-13(4)16(10-14)26-19-15(11-22)18(25-12(2)3)28-21(23)29-19/h6-10,12H,5H2,1-4H3,(H,27,31)(H4,23,25,26,28,29)
InChIKeyZXKCKRXMZFAGCD-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.27
Rot. Bonds7

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

3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (PubChem CID 11538995) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
PubChem CID11538995
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c1
InChIInChI=1S/C21H25N9O/c1-5-30-17(8-9-24-30)27-20(31)14-7-6-13(4)16(10-14)26-19-15(11-22)18(25-12(2)3)28-21(23)29-19/h6-10,12H,5H2,1-4H3,(H,27,31)(H4,23,25,26,28,29)
InChIKeyZXKCKRXMZFAGCD-UHFFFAOYSA-N
XLogP3.27
TPSA146.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The IUPAC name of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (CID 11538995) is 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The canonical SMILES for 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c1.
What is the InChIKey of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The InChIKey is ZXKCKRXMZFAGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-5-30-17(8-9-24-30)27-20(31)14-7-6-13(4)16(10-14)26-19-15(11-22)18(25-12(2)3)28-21(23)29-19/h6-10,12H,5H2,1-4H3,(H,27,31)(H4,23,25,26,28,29).
What are the key properties of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide has a molecular weight of 419.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 11538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).