[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone

C27H29N7O — CID 23907939

IUPAC[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESC=CCNc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C27H29N7O/c1-3-13-28-24-23-25(34(19-29-23)18-21-7-5-4-6-8-21)31-27(30-24)33-16-14-32(15-17-33)26(35)22-11-9-20(2)10-12-22/h3-12,19H,1,13-18H2,2H3,(H,28,30,31)
InChIKeyLDMUQCNLKWXDNQ-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.74
Rot. Bonds7

About [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 23907939) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID23907939
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESC=CCNc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C27H29N7O/c1-3-13-28-24-23-25(34(19-29-23)18-21-7-5-4-6-8-21)31-27(30-24)33-16-14-32(15-17-33)26(35)22-11-9-20(2)10-12-22/h3-12,19H,1,13-18H2,2H3,(H,28,30,31)
InChIKeyLDMUQCNLKWXDNQ-UHFFFAOYSA-N
XLogP3.74
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 23907939) is [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone is C=CCNc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is LDMUQCNLKWXDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-3-13-28-24-23-25(34(19-29-23)18-21-7-5-4-6-8-21)31-27(30-24)33-16-14-32(15-17-33)26(35)22-11-9-20(2)10-12-22/h3-12,19H,1,13-18H2,2H3,(H,28,30,31).
What are the key properties of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 467.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 23907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).