4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile

C26H25ClFN7 — CID 58155874

IUPAC4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)c(F)c1
InChIInChI=1S/C26H25ClFN7/c27-21-4-2-1-3-19(21)15-31-26-32-16-23-25(34-26)35(12-9-17-7-10-30-11-8-17)24(33-23)20-6-5-18(14-29)13-22(20)28/h1-6,13,16-17,30H,7-12,15H2,(H,31,32,34)
InChIKeyOJQKLGXPJGOTBL-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.16
Rot. Bonds7

About 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile

4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile (PubChem CID 58155874) has the molecular formula C26H25ClFN7 and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
PubChem CID58155874
Molecular FormulaC26H25ClFN7
Molecular Weight489.99 g/mol
Exact Mass489.18
IUPAC Name4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)c(F)c1
InChIInChI=1S/C26H25ClFN7/c27-21-4-2-1-3-19(21)15-31-26-32-16-23-25(34-26)35(12-9-17-7-10-30-11-8-17)24(33-23)20-6-5-18(14-29)13-22(20)28/h1-6,13,16-17,30H,7-12,15H2,(H,31,32,34)
InChIKeyOJQKLGXPJGOTBL-UHFFFAOYSA-N
XLogP5.16
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile (CID 58155874) is 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile is N#Cc1ccc(-c2nc3cnc(NCc4ccccc4Cl)nc3n2CCC2CCNCC2)c(F)c1.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile?
The InChIKey is OJQKLGXPJGOTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7/c27-21-4-2-1-3-19(21)15-31-26-32-16-23-25(34-26)35(12-9-17-7-10-30-11-8-17)24(33-23)20-6-5-18(14-29)13-22(20)28/h1-6,13,16-17,30H,7-12,15H2,(H,31,32,34).
What are the key properties of 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile?
4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile has a molecular weight of 489.99 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 58155874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).