2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one

C21H26N6O — CID 135499906

IUPAC2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one
SMILESC=CCN(CC=C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C21H26N6O/c1-3-12-26(13-4-2)14-8-9-15-27-16-22-18-19(27)24-21(25-20(18)28)23-17-10-6-5-7-11-17/h3-7,10-11,16H,1-2,8-9,12-15H2,(H2,23,24,25,28)
InChIKeyVKFKZKOLOJWSKL-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.32
Rot. Bonds11

About 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one

2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one (PubChem CID 135499906) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one
PubChem CID135499906
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one
SMILESC=CCN(CC=C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C21H26N6O/c1-3-12-26(13-4-2)14-8-9-15-27-16-22-18-19(27)24-21(25-20(18)28)23-17-10-6-5-7-11-17/h3-7,10-11,16H,1-2,8-9,12-15H2,(H2,23,24,25,28)
InChIKeyVKFKZKOLOJWSKL-UHFFFAOYSA-N
XLogP3.32
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one (CID 135499906) is 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one is C=CCN(CC=C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.
What is the InChIKey of 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one?
The InChIKey is VKFKZKOLOJWSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-3-12-26(13-4-2)14-8-9-15-27-16-22-18-19(27)24-21(25-20(18)28)23-17-10-6-5-7-11-17/h3-7,10-11,16H,1-2,8-9,12-15H2,(H2,23,24,25,28).
What are the key properties of 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one?
2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one has a molecular weight of 378.48 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one is sourced from PubChem (CID 135499906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).