2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride

C24H28Cl2N6O — CID 135518343

IUPAC2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21
InChIInChI=1S/C24H26N6O.2ClH/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29;;/h1-5,9,11-13,17H,6-8,10,14-16H2,(H2,26,27,28,31);2*1H
InChIKeyNBFYEOXPJFLFPJ-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.94
Rot. Bonds7

About 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride

2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride (PubChem CID 135518343) has the molecular formula C24H28Cl2N6O and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride
PubChem CID135518343
Molecular FormulaC24H28Cl2N6O
Molecular Weight487.44 g/mol
Exact Mass486.17
IUPAC Name2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21
InChIInChI=1S/C24H26N6O.2ClH/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29;;/h1-5,9,11-13,17H,6-8,10,14-16H2,(H2,26,27,28,31);2*1H
InChIKeyNBFYEOXPJFLFPJ-UHFFFAOYSA-N
XLogP4.94
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride with MolForge

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Related Compounds

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CID 19527
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Tcs 5861528
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CID 135408972
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(1R)-1-phenylethyl]imidazol-4-yl]methanone
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CID 2823055
1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823068
1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4919914
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1-phenylethyl)acetamide
CID 3126541
Dimabefylline
CID 71646

Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride?
The IUPAC name of 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride (CID 135518343) is 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride.
What is the SMILES notation for 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride?
The canonical SMILES for 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride is Cl.Cl.O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21.
What is the InChIKey of 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride?
The InChIKey is NBFYEOXPJFLFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.2ClH/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29;;/h1-5,9,11-13,17H,6-8,10,14-16H2,(H2,26,27,28,31);2*1H.
What are the key properties of 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride?
2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride has a molecular weight of 487.44 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-(3,4-dihydro-2H-quinolin-1-yl)butyl]-1H-purin-6-one;dihydrochloride is sourced from PubChem (CID 135518343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).