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

C22H15FN6O — CID 155567751

IUPAC4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2cc[nH]c12
InChIInChI=1S/C22H15FN6O/c1-12-7-14(10-24)8-13(2)20(12)30-21-19-18(5-6-26-19)28-22(29-21)27-16-4-3-15(11-25)17(23)9-16/h3-9,26H,1-2H3,(H,27,28,29)
InChIKeyJKGUCPYXJQZGAW-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.99
Rot. Bonds4

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

4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 155567751) has the molecular formula C22H15FN6O and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID155567751
Molecular FormulaC22H15FN6O
Molecular Weight398.40 g/mol
Exact Mass398.13
IUPAC Name4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2cc[nH]c12
InChIInChI=1S/C22H15FN6O/c1-12-7-14(10-24)8-13(2)20(12)30-21-19-18(5-6-26-19)28-22(29-21)27-16-4-3-15(11-25)17(23)9-16/h3-9,26H,1-2H3,(H,27,28,29)
InChIKeyJKGUCPYXJQZGAW-UHFFFAOYSA-N
XLogP4.99
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-[(4-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}phenyl)amino]-1h-Benzimidazole-6-Carbonitrile
CID 59326984
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
CID 11954403
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-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole
CID 663916
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)-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-amine
CID 24983340
1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 25204403
1-methyl-6-(4-(piperidin-4-ylmethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862145

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 155567751) is 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2cc[nH]c12.
What is the InChIKey of 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is JKGUCPYXJQZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O/c1-12-7-14(10-24)8-13(2)20(12)30-21-19-18(5-6-26-19)28-22(29-21)27-16-4-3-15(11-25)17(23)9-16/h3-9,26H,1-2H3,(H,27,28,29).
What are the key properties of 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 398.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyano-3-fluoroanilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 155567751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).