6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one

C19H26N6O — CID 25072088

IUPAC6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCCCCc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)C)cc3)c2n1
InChIInChI=1S/C19H26N6O/c1-4-5-6-15-21-17(20)16-18(22-15)25(19(26)23-16)12-14-9-7-13(8-10-14)11-24(2)3/h7-10H,4-6,11-12H2,1-3H3,(H,23,26)(H2,20,21,22)
InChIKeyVLKCCOGMEXTWSV-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.15
Rot. Bonds7

About 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one

6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one (PubChem CID 25072088) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one
PubChem CID25072088
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCCCCc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)C)cc3)c2n1
InChIInChI=1S/C19H26N6O/c1-4-5-6-15-21-17(20)16-18(22-15)25(19(26)23-16)12-14-9-7-13(8-10-14)11-24(2)3/h7-10H,4-6,11-12H2,1-3H3,(H,23,26)(H2,20,21,22)
InChIKeyVLKCCOGMEXTWSV-UHFFFAOYSA-N
XLogP2.15
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one (CID 25072088) is 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one is CCCCc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)C)cc3)c2n1.
What is the InChIKey of 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is VLKCCOGMEXTWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-4-5-6-15-21-17(20)16-18(22-15)25(19(26)23-16)12-14-9-7-13(8-10-14)11-24(2)3/h7-10H,4-6,11-12H2,1-3H3,(H,23,26)(H2,20,21,22).
What are the key properties of 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 354.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butyl-9-[[4-[(dimethylamino)methyl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25072088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).