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

C16H21N7O2 — CID 11695850

IUPAC6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)nc3)c2n1
InChIInChI=1S/C16H21N7O2/c1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-10-5-6-11(25-2)19-8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22)
InChIKeyCZLMIMMJWDOSAG-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.37
Rot. Bonds7

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

6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one (PubChem CID 11695850) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one
PubChem CID11695850
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)nc3)c2n1
InChIInChI=1S/C16H21N7O2/c1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-10-5-6-11(25-2)19-8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22)
InChIKeyCZLMIMMJWDOSAG-UHFFFAOYSA-N
XLogP1.37
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one (CID 11695850) is 6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one?
The InChIKey is CZLMIMMJWDOSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-10-5-6-11(25-2)19-8-10/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-methoxy-3-pyridinyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one has a molecular weight of 343.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(6-methoxy-3-pyridinyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 11695850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).