4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C13H16N8O — CID 165112236

IUPAC4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCCC#N)n2)cn1
InChIInChI=1S/C13H16N8O/c1-2-21-8-9(6-18-21)19-13-17-7-10(11(15)22)12(20-13)16-5-3-4-14/h6-8H,2-3,5H2,1H3,(H2,15,22)(H2,16,17,19,20)
InChIKeyCZTKTBYVNMODOB-UHFFFAOYSA-N
MW300.33 g/mol
LogP0.86
Rot. Bonds7

About 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112236) has the molecular formula C13H16N8O and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112236
Molecular FormulaC13H16N8O
Molecular Weight300.33 g/mol
Exact Mass300.14
IUPAC Name4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCCC#N)n2)cn1
InChIInChI=1S/C13H16N8O/c1-2-21-8-9(6-18-21)19-13-17-7-10(11(15)22)12(20-13)16-5-3-4-14/h6-8H,2-3,5H2,1H3,(H2,15,22)(H2,16,17,19,20)
InChIKeyCZTKTBYVNMODOB-UHFFFAOYSA-N
XLogP0.86
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112236) is 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCCC#N)n2)cn1.
What is the InChIKey of 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is CZTKTBYVNMODOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N8O/c1-2-21-8-9(6-18-21)19-13-17-7-10(11(15)22)12(20-13)16-5-3-4-14/h6-8H,2-3,5H2,1H3,(H2,15,22)(H2,16,17,19,20).
What are the key properties of 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 300.33 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).