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

C16H20ClN7O — CID 22928907

IUPAC6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3Cl)c2n1
InChIInChI=1S/C16H20ClN7O/c1-3-4-7-19-15-22-13(18)11-14(23-15)24(16(25)21-11)8-10-6-5-9(2)20-12(10)17/h5-6H,3-4,7-8H2,1-2H3,(H,21,25)(H3,18,19,22,23)
InChIKeyMRUPZBXKGMZQKL-UHFFFAOYSA-N
MW361.84 g/mol
LogP2.32
Rot. Bonds6

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

6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one (PubChem CID 22928907) has the molecular formula C16H20ClN7O and a molecular weight of 361.84 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one
PubChem CID22928907
Molecular FormulaC16H20ClN7O
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3Cl)c2n1
InChIInChI=1S/C16H20ClN7O/c1-3-4-7-19-15-22-13(18)11-14(23-15)24(16(25)21-11)8-10-6-5-9(2)20-12(10)17/h5-6H,3-4,7-8H2,1-2H3,(H,21,25)(H3,18,19,22,23)
InChIKeyMRUPZBXKGMZQKL-UHFFFAOYSA-N
XLogP2.32
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 52.32
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-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one (CID 22928907) is 6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3Cl)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
The InChIKey is MRUPZBXKGMZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O/c1-3-4-7-19-15-22-13(18)11-14(23-15)24(16(25)21-11)8-10-6-5-9(2)20-12(10)17/h5-6H,3-4,7-8H2,1-2H3,(H,21,25)(H3,18,19,22,23).
What are the key properties of 6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(2-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one has a molecular weight of 361.84 g/mol, XLogP of 2.32, 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-chloro-6-methyl-3-pyridinyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 22928907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).