6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one

C20H29N9O — CID 25070826

IUPAC6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C20H29N9O/c1-3-4-7-22-19-25-17(21)16-18(26-19)29(20(30)24-16)13-14-5-6-15(23-12-14)28-10-8-27(2)9-11-28/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,30)(H3,21,22,25,26)
InChIKeyHZIRXOVNKABCQD-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.11
Rot. Bonds7

About 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 25070826) has the molecular formula C20H29N9O and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID25070826
Molecular FormulaC20H29N9O
Molecular Weight411.51 g/mol
Exact Mass411.25
IUPAC Name6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C20H29N9O/c1-3-4-7-22-19-25-17(21)16-18(26-19)29(20(30)24-16)13-14-5-6-15(23-12-14)28-10-8-27(2)9-11-28/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,30)(H3,21,22,25,26)
InChIKeyHZIRXOVNKABCQD-UHFFFAOYSA-N
XLogP1.11
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.11
H-Bond Donors ≤ 53
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-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one (CID 25070826) is 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is HZIRXOVNKABCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O/c1-3-4-7-22-19-25-17(21)16-18(26-19)29(20(30)24-16)13-14-5-6-15(23-12-14)28-10-8-27(2)9-11-28/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,30)(H3,21,22,25,26).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 411.51 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25070826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).