6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one

C18H26N8O2 — CID 156596134

IUPAC6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC(C)C)cn3)c2n1
InChIInChI=1S/C18H26N8O2/c1-4-5-6-28-17-24-15(19)14-16(25-17)26(18(27)23-14)10-13-9-21-12(8-22-13)7-20-11(2)3/h8-9,11,20H,4-7,10H2,1-3H3,(H,23,27)(H2,19,24,25)
InChIKeyHUADOJWYMLAEOK-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.22
Rot. Bonds9

About 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one (PubChem CID 156596134) has the molecular formula C18H26N8O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
PubChem CID156596134
Molecular FormulaC18H26N8O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC(C)C)cn3)c2n1
InChIInChI=1S/C18H26N8O2/c1-4-5-6-28-17-24-15(19)14-16(25-17)26(18(27)23-14)10-13-9-21-12(8-22-13)7-20-11(2)3/h8-9,11,20H,4-7,10H2,1-3H3,(H,23,27)(H2,19,24,25)
InChIKeyHUADOJWYMLAEOK-UHFFFAOYSA-N
XLogP1.22
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.22
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-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]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

Related Compounds

6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596144
6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one
CID 154584491
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
CID 23158773
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one (CID 156596134) is 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC(C)C)cn3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
The InChIKey is HUADOJWYMLAEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O2/c1-4-5-6-28-17-24-15(19)14-16(25-17)26(18(27)23-14)10-13-9-21-12(8-22-13)7-20-11(2)3/h8-9,11,20H,4-7,10H2,1-3H3,(H,23,27)(H2,19,24,25).
What are the key properties of 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one has a molecular weight of 386.46 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 156596134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).