N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide

C25H28N8 — CID 89015263

IUPACN'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide
SMILESC=CN(/N=C(/C)N)c1ccc(Nc2nccc(-c3ccc(NC(C)(C)C)c(C#N)c3)n2)cc1
InChIInChI=1S/C25H28N8/c1-6-33(32-17(2)27)21-10-8-20(9-11-21)29-24-28-14-13-22(30-24)18-7-12-23(19(15-18)16-26)31-25(3,4)5/h6-15,31H,1H2,2-5H3,(H2,27,32)(H,28,29,30)
InChIKeyXCFTUDOOHMMTST-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.21
Rot. Bonds7

About N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide

N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide (PubChem CID 89015263) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide
PubChem CID89015263
Molecular FormulaC25H28N8
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC NameN'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide
SMILESC=CN(/N=C(/C)N)c1ccc(Nc2nccc(-c3ccc(NC(C)(C)C)c(C#N)c3)n2)cc1
InChIInChI=1S/C25H28N8/c1-6-33(32-17(2)27)21-10-8-20(9-11-21)29-24-28-14-13-22(30-24)18-7-12-23(19(15-18)16-26)31-25(3,4)5/h6-15,31H,1H2,2-5H3,(H2,27,32)(H,28,29,30)
InChIKeyXCFTUDOOHMMTST-UHFFFAOYSA-N
XLogP5.21
TPSA115.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide?
The IUPAC name of N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide (CID 89015263) is N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide.
What is the SMILES notation for N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide?
The canonical SMILES for N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide is C=CN(/N=C(/C)N)c1ccc(Nc2nccc(-c3ccc(NC(C)(C)C)c(C#N)c3)n2)cc1.
What is the InChIKey of N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide?
The InChIKey is XCFTUDOOHMMTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8/c1-6-33(32-17(2)27)21-10-8-20(9-11-21)29-24-28-14-13-22(30-24)18-7-12-23(19(15-18)16-26)31-25(3,4)5/h6-15,31H,1H2,2-5H3,(H2,27,32)(H,28,29,30).
What are the key properties of N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide?
N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide has a molecular weight of 440.56 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-[4-(tert-butylamino)-3-cyanophenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]ethanimidamide is sourced from PubChem (CID 89015263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).