6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one

C16H21N7O — CID 10359083

IUPAC6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C16H21N7O/c1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22)
InChIKeyUEIOLEMXCBOQAX-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.67
Rot. Bonds6

About 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one (PubChem CID 10359083) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one
PubChem CID10359083
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C16H21N7O/c1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22)
InChIKeyUEIOLEMXCBOQAX-UHFFFAOYSA-N
XLogP1.67
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one (CID 10359083) is 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
The InChIKey is UEIOLEMXCBOQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22).
What are the key properties of 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one has a molecular weight of 327.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 10359083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).