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

C18H26N8O2 — CID 71520574

IUPAC6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCNC)nc3)c2n1
InChIInChI=1S/C18H26N8O2/c1-3-4-7-21-17-24-15(19)14-16(25-17)26(18(27)23-14)11-12-5-6-13(22-10-12)28-9-8-20-2/h5-6,10,20H,3-4,7-9,11H2,1-2H3,(H,23,27)(H3,19,21,24,25)
InChIKeyYWUQGJUAXOGFOV-UHFFFAOYSA-N
MW386.46 g/mol
LogP0.96
Rot. Bonds10

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

6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 71520574) has the molecular formula C18H26N8O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID71520574
Molecular FormulaC18H26N8O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCNC)nc3)c2n1
InChIInChI=1S/C18H26N8O2/c1-3-4-7-21-17-24-15(19)14-16(25-17)26(18(27)23-14)11-12-5-6-13(22-10-12)28-9-8-20-2/h5-6,10,20H,3-4,7-9,11H2,1-2H3,(H,23,27)(H3,19,21,24,25)
InChIKeyYWUQGJUAXOGFOV-UHFFFAOYSA-N
XLogP0.96
TPSA135.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.96
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-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 71520574) is 6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCNC)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is YWUQGJUAXOGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O2/c1-3-4-7-21-17-24-15(19)14-16(25-17)26(18(27)23-14)11-12-5-6-13(22-10-12)28-9-8-20-2/h5-6,10,20H,3-4,7-9,11H2,1-2H3,(H,23,27)(H3,19,21,24,25).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 386.46 g/mol, XLogP of 0.96, 10 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-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 71520574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).