4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile

C23H16ClN5O2 — CID 11743395

IUPAC4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(Cl)cc2c(C(C)C#N)coc12
InChIInChI=1S/C23H16ClN5O2/c1-13(10-25)18-12-30-21-14(2)22(19(24)9-17(18)21)31-20-7-8-27-23(29-20)28-16-5-3-15(11-26)4-6-16/h3-9,12-13H,1-2H3,(H,27,28,29)
InChIKeyMYIJWNWAJINJIP-UHFFFAOYSA-N
MW429.87 g/mol
LogP6.22
Rot. Bonds5

About 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11743395) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID11743395
Molecular FormulaC23H16ClN5O2
Molecular Weight429.87 g/mol
Exact Mass429.10
IUPAC Name4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(Cl)cc2c(C(C)C#N)coc12
InChIInChI=1S/C23H16ClN5O2/c1-13(10-25)18-12-30-21-14(2)22(19(24)9-17(18)21)31-20-7-8-27-23(29-20)28-16-5-3-15(11-26)4-6-16/h3-9,12-13H,1-2H3,(H,27,28,29)
InChIKeyMYIJWNWAJINJIP-UHFFFAOYSA-N
XLogP6.22
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 70974066
4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
CID 25115206
4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 143876816
3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile
CID 176513773
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
4-[[4-[[3-(cyanomethyl)-7-methyl-1-benzofuran-6-yl]oxy]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 10045432
4-[(4-quinolin-7-yloxypyrimidin-2-yl)amino]benzonitrile
CID 46831749
4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 11754041
4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 71740451
2-[5-chloro-6-[2-(4-fluoroanilino)pyrimidin-4-yl]oxy-1-benzofuran-3-yl]acetonitrile
CID 10069236

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile (CID 11743395) is 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile is Cc1c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(Cl)cc2c(C(C)C#N)coc12.
What is the InChIKey of 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MYIJWNWAJINJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-13(10-25)18-12-30-21-14(2)22(19(24)9-17(18)21)31-20-7-8-27-23(29-20)28-16-5-3-15(11-26)4-6-16/h3-9,12-13H,1-2H3,(H,27,28,29).
What are the key properties of 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 429.87 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11743395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).