6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one

C19H27N9O — CID 25070827

IUPAC6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCNCC4)nc3)c2n1
InChIInChI=1S/C19H27N9O/c1-2-3-6-22-18-25-16(20)15-17(26-18)28(19(29)24-15)12-13-4-5-14(23-11-13)27-9-7-21-8-10-27/h4-5,11,21H,2-3,6-10,12H2,1H3,(H,24,29)(H3,20,22,25,26)
InChIKeyRYSDMBBJASPMTK-UHFFFAOYSA-N
MW397.49 g/mol
LogP0.77
Rot. Bonds7

About 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one (PubChem CID 25070827) has the molecular formula C19H27N9O and a molecular weight of 397.49 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one
PubChem CID25070827
Molecular FormulaC19H27N9O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCNCC4)nc3)c2n1
InChIInChI=1S/C19H27N9O/c1-2-3-6-22-18-25-16(20)15-17(26-18)28(19(29)24-15)12-13-4-5-14(23-11-13)27-9-7-21-8-10-27/h4-5,11,21H,2-3,6-10,12H2,1H3,(H,24,29)(H3,20,22,25,26)
InChIKeyRYSDMBBJASPMTK-UHFFFAOYSA-N
XLogP0.77
TPSA129.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one (CID 25070827) is 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCNCC4)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one?
The InChIKey is RYSDMBBJASPMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N9O/c1-2-3-6-22-18-25-16(20)15-17(26-18)28(19(29)24-15)12-13-4-5-14(23-11-13)27-9-7-21-8-10-27/h4-5,11,21H,2-3,6-10,12H2,1H3,(H,24,29)(H3,20,22,25,26).
What are the key properties of 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one has a molecular weight of 397.49 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(6-piperazin-1-yl-3-pyridinyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 25070827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).