5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C23H17N7O — CID 171348833

IUPAC5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2cc[nH]c12
InChIInChI=1S/C23H17N7O/c1-14-10-16(4-3-8-24)11-15(2)21(14)31-22-20-19(7-9-26-20)29-23(30-22)28-18-6-5-17(12-25)27-13-18/h3-7,9-11,13,26H,1-2H3,(H,28,29,30)/b4-3+
InChIKeyRQGBDLBSCARSQK-ONEGZZNKSA-N
MW407.44 g/mol
LogP4.91
Rot. Bonds5

About 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 171348833) has the molecular formula C23H17N7O and a molecular weight of 407.44 g/mol. Its IUPAC name is 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID171348833
Molecular FormulaC23H17N7O
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2cc[nH]c12
InChIInChI=1S/C23H17N7O/c1-14-10-16(4-3-8-24)11-15(2)21(14)31-22-20-19(7-9-26-20)29-23(30-22)28-18-6-5-17(12-25)27-13-18/h3-7,9-11,13,26H,1-2H3,(H,28,29,30)/b4-3+
InChIKeyRQGBDLBSCARSQK-ONEGZZNKSA-N
XLogP4.91
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Gdc-0425
CID 58266779
4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-(2-(4-Cyanophenylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile
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4-Butoxy-8-methyl-5H-pyrimido[5,4-b]indole
CID 4988634
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
4-butoxy-5H-pyrimido[5,4-b]indole
CID 664633
4-Propoxy-5H-pyrimido[5,4-b]indole
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2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-(2-phenylethoxy)-1H-imidazo[4,5-b]pyridine
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6-(4-Ethoxy-3-(trifluoromethyl)phenyl)-3H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 16662142

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 171348833) is 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2cc[nH]c12.
What is the InChIKey of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is RQGBDLBSCARSQK-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H17N7O/c1-14-10-16(4-3-8-24)11-15(2)21(14)31-22-20-19(7-9-26-20)29-23(30-22)28-18-6-5-17(12-25)27-13-18/h3-7,9-11,13,26H,1-2H3,(H,28,29,30)/b4-3+.
What are the key properties of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 407.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 171348833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).