4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

C22H16N6O — CID 11954403

IUPAC4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2cc[nH]c12
InChIInChI=1S/C22H16N6O/c1-13-9-16(12-24)10-14(2)20(13)29-21-19-18(7-8-25-19)27-22(28-21)26-17-5-3-15(11-23)4-6-17/h3-10,25H,1-2H3,(H,26,27,28)
InChIKeyRNNQNMFTVUSPJK-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.85
Rot. Bonds4

About 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 11954403) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID11954403
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2cc[nH]c12
InChIInChI=1S/C22H16N6O/c1-13-9-16(12-24)10-14(2)20(13)29-21-19-18(7-8-25-19)27-22(28-21)26-17-5-3-15(11-23)4-6-17/h3-10,25H,1-2H3,(H,26,27,28)
InChIKeyRNNQNMFTVUSPJK-UHFFFAOYSA-N
XLogP4.85
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile with MolForge

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Related Compounds

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-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
8-Methyl-4-propoxy-5H-pyrimido[5,4-b]indole
CID 2008897
4-Butoxy-8-methyl-5H-pyrimido[5,4-b]indole
CID 4988634
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-(2-phenylethoxy)-1H-imidazo[4,5-b]pyridine
CID 10172593
6-(4-Ethoxy-3-(trifluoromethyl)phenyl)-3H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 16662142
N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide
CID 20773527
N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-1H-benzo[d]imidazol-2-amine
CID 24983359

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 11954403) is 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2cc[nH]c12.
What is the InChIKey of 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is RNNQNMFTVUSPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c1-13-9-16(12-24)10-14(2)20(13)29-21-19-18(7-8-25-19)27-22(28-21)26-17-5-3-15(11-23)4-6-17/h3-10,25H,1-2H3,(H,26,27,28).
What are the key properties of 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 380.41 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanoanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 11954403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).