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

C15H17Cl2N7O — CID 11696620

IUPAC6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3Cl)c2n1
InChIInChI=1S/C15H17Cl2N7O/c1-2-3-6-19-14-22-12(18)10-13(23-14)24(15(25)21-10)7-8-4-5-9(16)20-11(8)17/h4-5H,2-3,6-7H2,1H3,(H,21,25)(H3,18,19,22,23)
InChIKeyFPVXCLXLHSYVAX-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.66
Rot. Bonds6

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

6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one (PubChem CID 11696620) has the molecular formula C15H17Cl2N7O and a molecular weight of 382.26 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one
PubChem CID11696620
Molecular FormulaC15H17Cl2N7O
Molecular Weight382.26 g/mol
Exact Mass381.09
IUPAC Name6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3Cl)c2n1
InChIInChI=1S/C15H17Cl2N7O/c1-2-3-6-19-14-22-12(18)10-13(23-14)24(15(25)21-10)7-8-4-5-9(16)20-11(8)17/h4-5H,2-3,6-7H2,1H3,(H,21,25)(H3,18,19,22,23)
InChIKeyFPVXCLXLHSYVAX-UHFFFAOYSA-N
XLogP2.66
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one (CID 11696620) is 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3Cl)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one?
The InChIKey is FPVXCLXLHSYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N7O/c1-2-3-6-19-14-22-12(18)10-13(23-14)24(15(25)21-10)7-8-4-5-9(16)20-11(8)17/h4-5H,2-3,6-7H2,1H3,(H,21,25)(H3,18,19,22,23).
What are the key properties of 6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one has a molecular weight of 382.26 g/mol, XLogP of 2.66, 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-[(2,6-dichloro-3-pyridinyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 11696620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).