8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile

C22H27N7O — CID 68931021

IUPAC8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile
SMILESCOc1cccc(N2CCN(Cc3nc4cnc(C#N)nc4n3CC(C)C)CC2)c1
InChIInChI=1S/C22H27N7O/c1-16(2)14-29-21(25-19-13-24-20(12-23)26-22(19)29)15-27-7-9-28(10-8-27)17-5-4-6-18(11-17)30-3/h4-6,11,13,16H,7-10,14-15H2,1-3H3
InChIKeyOACWSFYFKVMNAI-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.68
Rot. Bonds6

About 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile

8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile (PubChem CID 68931021) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile
PubChem CID68931021
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile
SMILESCOc1cccc(N2CCN(Cc3nc4cnc(C#N)nc4n3CC(C)C)CC2)c1
InChIInChI=1S/C22H27N7O/c1-16(2)14-29-21(25-19-13-24-20(12-23)26-22(19)29)15-27-7-9-28(10-8-27)17-5-4-6-18(11-17)30-3/h4-6,11,13,16H,7-10,14-15H2,1-3H3
InChIKeyOACWSFYFKVMNAI-UHFFFAOYSA-N
XLogP2.68
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile?
The IUPAC name of 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile (CID 68931021) is 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile.
What is the SMILES notation for 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile?
The canonical SMILES for 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile is COc1cccc(N2CCN(Cc3nc4cnc(C#N)nc4n3CC(C)C)CC2)c1.
What is the InChIKey of 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile?
The InChIKey is OACWSFYFKVMNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-16(2)14-29-21(25-19-13-24-20(12-23)26-22(19)29)15-27-7-9-28(10-8-27)17-5-4-6-18(11-17)30-3/h4-6,11,13,16H,7-10,14-15H2,1-3H3.
What are the key properties of 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile?
8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-9-(2-methylpropyl)purine-2-carbonitrile is sourced from PubChem (CID 68931021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).