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

C23H27N9O — CID 11662276

IUPAC3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC3CCCC3)c2C#N)c1
InChIInChI=1S/C23H27N9O/c1-3-32-19(10-11-26-32)29-22(33)15-9-8-14(2)18(12-15)28-21-17(13-24)20(30-23(25)31-21)27-16-6-4-5-7-16/h8-12,16H,3-7H2,1-2H3,(H,29,33)(H4,25,27,28,30,31)
InChIKeyGDCTXLFXTKDKOE-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.81
Rot. Bonds7

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

3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (PubChem CID 11662276) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
PubChem CID11662276
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC3CCCC3)c2C#N)c1
InChIInChI=1S/C23H27N9O/c1-3-32-19(10-11-26-32)29-22(33)15-9-8-14(2)18(12-15)28-21-17(13-24)20(30-23(25)31-21)27-16-6-4-5-7-16/h8-12,16H,3-7H2,1-2H3,(H,29,33)(H4,25,27,28,30,31)
InChIKeyGDCTXLFXTKDKOE-UHFFFAOYSA-N
XLogP3.81
TPSA146.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.81
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-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The IUPAC name of 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (CID 11662276) is 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The canonical SMILES for 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC3CCCC3)c2C#N)c1.
What is the InChIKey of 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The InChIKey is GDCTXLFXTKDKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-3-32-19(10-11-26-32)29-22(33)15-9-8-14(2)18(12-15)28-21-17(13-24)20(30-23(25)31-21)27-16-6-4-5-7-16/h8-12,16H,3-7H2,1-2H3,(H,29,33)(H4,25,27,28,30,31).
What are the key properties of 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide has a molecular weight of 445.53 g/mol, XLogP of 3.81, 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-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 11662276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).