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

C21H33N9O — CID 25070829

IUPAC6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N(C)CCCN(C)C)nc3)c2n1
InChIInChI=1S/C21H33N9O/c1-5-6-10-23-20-26-18(22)17-19(27-20)30(21(31)25-17)14-15-8-9-16(24-13-15)29(4)12-7-11-28(2)3/h8-9,13H,5-7,10-12,14H2,1-4H3,(H,25,31)(H3,22,23,26,27)
InChIKeyCFZNMAOKNBSNFB-UHFFFAOYSA-N
MW427.56 g/mol
LogP1.75
Rot. Bonds11

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

6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 25070829) has the molecular formula C21H33N9O and a molecular weight of 427.56 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID25070829
Molecular FormulaC21H33N9O
Molecular Weight427.56 g/mol
Exact Mass427.28
IUPAC Name6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N(C)CCCN(C)C)nc3)c2n1
InChIInChI=1S/C21H33N9O/c1-5-6-10-23-20-26-18(22)17-19(27-20)30(21(31)25-17)14-15-8-9-16(24-13-15)29(4)12-7-11-28(2)3/h8-9,13H,5-7,10-12,14H2,1-4H3,(H,25,31)(H3,22,23,26,27)
InChIKeyCFZNMAOKNBSNFB-UHFFFAOYSA-N
XLogP1.75
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one (CID 25070829) is 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N(C)CCCN(C)C)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is CFZNMAOKNBSNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N9O/c1-5-6-10-23-20-26-18(22)17-19(27-20)30(21(31)25-17)14-15-8-9-16(24-13-15)29(4)12-7-11-28(2)3/h8-9,13H,5-7,10-12,14H2,1-4H3,(H,25,31)(H3,22,23,26,27).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 427.56 g/mol, XLogP of 1.75, 11 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-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25070829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).