4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C28H22F3N5O — CID 68917373

IUPAC4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C2=CC(F)(F)CC(F)=C2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
InChIInChI=1S/C28H22F3N5O/c1-16-10-19(20-12-21(29)14-28(30,31)13-20)11-17(2)25(16)37-26-24-23(8-9-36(24)3)34-27(35-26)33-22-6-4-18(15-32)5-7-22/h4-13H,14H2,1-3H3,(H,33,34,35)
InChIKeyCQUKOKZBLHZMGW-UHFFFAOYSA-N
MW501.51 g/mol
LogP7.27
Rot. Bonds5

About 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 68917373) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID68917373
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C2=CC(F)(F)CC(F)=C2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
InChIInChI=1S/C28H22F3N5O/c1-16-10-19(20-12-21(29)14-28(30,31)13-20)11-17(2)25(16)37-26-24-23(8-9-36(24)3)34-27(35-26)33-22-6-4-18(15-32)5-7-22/h4-13H,14H2,1-3H3,(H,33,34,35)
InChIKeyCQUKOKZBLHZMGW-UHFFFAOYSA-N
XLogP7.27
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 68917373) is 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C2=CC(F)(F)CC(F)=C2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.
What is the InChIKey of 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is CQUKOKZBLHZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c1-16-10-19(20-12-21(29)14-28(30,31)13-20)11-17(2)25(16)37-26-24-23(8-9-36(24)3)34-27(35-26)33-22-6-4-18(15-32)5-7-22/h4-13H,14H2,1-3H3,(H,33,34,35).
What are the key properties of 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 501.51 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 68917373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).