2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile

C23H19N7O — CID 58774716

IUPAC2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile
SMILESC#Cc1ccc(Nc2nc(Nc3c(C)cc(OCC#N)cc3C)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H19N7O/c1-4-16-5-7-17(8-6-16)27-23-29-21-20(25-13-26-21)22(30-23)28-19-14(2)11-18(12-15(19)3)31-10-9-24/h1,5-8,11-13H,10H2,2-3H3,(H3,25,26,27,28,29,30)
InChIKeyOXNYSOGLIVPHSM-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.34
Rot. Bonds6

About 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile

2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile (PubChem CID 58774716) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile
PubChem CID58774716
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile
SMILESC#Cc1ccc(Nc2nc(Nc3c(C)cc(OCC#N)cc3C)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H19N7O/c1-4-16-5-7-17(8-6-16)27-23-29-21-20(25-13-26-21)22(30-23)28-19-14(2)11-18(12-15(19)3)31-10-9-24/h1,5-8,11-13H,10H2,2-3H3,(H3,25,26,27,28,29,30)
InChIKeyOXNYSOGLIVPHSM-UHFFFAOYSA-N
XLogP4.34
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile?
The IUPAC name of 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile (CID 58774716) is 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile is C#Cc1ccc(Nc2nc(Nc3c(C)cc(OCC#N)cc3C)c3[nH]cnc3n2)cc1.
What is the InChIKey of 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile?
The InChIKey is OXNYSOGLIVPHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O/c1-4-16-5-7-17(8-6-16)27-23-29-21-20(25-13-26-21)22(30-23)28-19-14(2)11-18(12-15(19)3)31-10-9-24/h1,5-8,11-13H,10H2,2-3H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile?
2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile has a molecular weight of 409.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]-3,5-dimethylphenoxy]acetonitrile is sourced from PubChem (CID 58774716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).