4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile

C22H13ClFN7 — CID 134167169

IUPAC4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile
SMILESCc1nc2cnc(Nc3ccc(C#N)cc3)nc2n1-c1c(F)cc(/C=C/C#N)cc1Cl
InChIInChI=1S/C22H13ClFN7/c1-13-28-19-12-27-22(29-16-6-4-14(11-26)5-7-16)30-21(19)31(13)20-17(23)9-15(3-2-8-25)10-18(20)24/h2-7,9-10,12H,1H3,(H,27,29,30)/b3-2+
InChIKeyFHHUXMNBKYUHCE-NSCUHMNNSA-N
MW429.85 g/mol
LogP5.07
Rot. Bonds4

About 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile

4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile (PubChem CID 134167169) has the molecular formula C22H13ClFN7 and a molecular weight of 429.85 g/mol. Its IUPAC name is 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile
PubChem CID134167169
Molecular FormulaC22H13ClFN7
Molecular Weight429.85 g/mol
Exact Mass429.09
IUPAC Name4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile
SMILESCc1nc2cnc(Nc3ccc(C#N)cc3)nc2n1-c1c(F)cc(/C=C/C#N)cc1Cl
InChIInChI=1S/C22H13ClFN7/c1-13-28-19-12-27-22(29-16-6-4-14(11-26)5-7-16)30-21(19)31(13)20-17(23)9-15(3-2-8-25)10-18(20)24/h2-7,9-10,12H,1H3,(H,27,29,30)/b3-2+
InChIKeyFHHUXMNBKYUHCE-NSCUHMNNSA-N
XLogP5.07
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile (CID 134167169) is 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile is Cc1nc2cnc(Nc3ccc(C#N)cc3)nc2n1-c1c(F)cc(/C=C/C#N)cc1Cl.
What is the InChIKey of 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile?
The InChIKey is FHHUXMNBKYUHCE-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H13ClFN7/c1-13-28-19-12-27-22(29-16-6-4-14(11-26)5-7-16)30-21(19)31(13)20-17(23)9-15(3-2-8-25)10-18(20)24/h2-7,9-10,12H,1H3,(H,27,29,30)/b3-2+.
What are the key properties of 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile?
4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile has a molecular weight of 429.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[2-chloro-4-[(E)-2-cyanoethenyl]-6-fluorophenyl]-8-methylpurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 134167169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).