6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile

C22H19BrN6 — CID 24776568

IUPAC6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Br)cc2)c2ncn(CCCc3ccccc3)c2n1
InChIInChI=1S/C22H19BrN6/c23-18-10-8-17(9-11-18)14-25-21-20-22(28-19(13-24)27-21)29(15-26-20)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,15H,4,7,12,14H2,(H,25,27,28)
InChIKeyVZFKQGQRHAXYCZ-UHFFFAOYSA-N
MW447.34 g/mol
LogP4.71
Rot. Bonds7

About 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile

6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile (PubChem CID 24776568) has the molecular formula C22H19BrN6 and a molecular weight of 447.34 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile
PubChem CID24776568
Molecular FormulaC22H19BrN6
Molecular Weight447.34 g/mol
Exact Mass446.09
IUPAC Name6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Br)cc2)c2ncn(CCCc3ccccc3)c2n1
InChIInChI=1S/C22H19BrN6/c23-18-10-8-17(9-11-18)14-25-21-20-22(28-19(13-24)27-21)29(15-26-20)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,15H,4,7,12,14H2,(H,25,27,28)
InChIKeyVZFKQGQRHAXYCZ-UHFFFAOYSA-N
XLogP4.71
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile?
The IUPAC name of 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile (CID 24776568) is 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile?
The canonical SMILES for 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile is N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(CCCc3ccccc3)c2n1.
What is the InChIKey of 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile?
The InChIKey is VZFKQGQRHAXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6/c23-18-10-8-17(9-11-18)14-25-21-20-22(28-19(13-24)27-21)29(15-26-20)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,15H,4,7,12,14H2,(H,25,27,28).
What are the key properties of 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile?
6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile has a molecular weight of 447.34 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylamino]-9-(3-phenylpropyl)purine-2-carbonitrile is sourced from PubChem (CID 24776568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).