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

C23H26N8O — CID 11517595

IUPAC3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1
InChIInChI=1S/C23H26N8O/c1-3-31-20(10-11-27-31)30-23(32)16-9-8-15(2)19(12-16)29-22-18(13-24)21(25-14-26-22)28-17-6-4-5-7-17/h8-12,14,17H,3-7H2,1-2H3,(H,30,32)(H2,25,26,28,29)
InChIKeyOPBZEBLTFIONGE-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.22
Rot. Bonds7

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

3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (PubChem CID 11517595) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
PubChem CID11517595
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide
SMILESCCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1
InChIInChI=1S/C23H26N8O/c1-3-31-20(10-11-27-31)30-23(32)16-9-8-15(2)19(12-16)29-22-18(13-24)21(25-14-26-22)28-17-6-4-5-7-17/h8-12,14,17H,3-7H2,1-2H3,(H,30,32)(H2,25,26,28,29)
InChIKeyOPBZEBLTFIONGE-UHFFFAOYSA-N
XLogP4.22
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.22
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-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The IUPAC name of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide (CID 11517595) is 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The canonical SMILES for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is CCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1.
What is the InChIKey of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
The InChIKey is OPBZEBLTFIONGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-3-31-20(10-11-27-31)30-23(32)16-9-8-15(2)19(12-16)29-22-18(13-24)21(25-14-26-22)28-17-6-4-5-7-17/h8-12,14,17H,3-7H2,1-2H3,(H,30,32)(H2,25,26,28,29).
What are the key properties of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide?
3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide has a molecular weight of 430.52 g/mol, XLogP of 4.22, 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-(cyclopentylamino)pyrimidin-4-yl]amino]-N-(2-ethylpyrazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 11517595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).