6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one

C25H29N7O4 — CID 154702396

IUPAC6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5COC5)cc4)nc3)c2n1
InChIInChI=1S/C25H29N7O4/c1-2-3-10-35-24-30-22(26)21-23(31-24)32(25(33)29-21)13-17-6-9-20(28-12-17)36-19-7-4-16(5-8-19)11-27-18-14-34-15-18/h4-9,12,18,27H,2-3,10-11,13-15H2,1H3,(H,29,33)(H2,26,30,31)
InChIKeyKRNXFMHTNPHUFP-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.60
Rot. Bonds11

About 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702396) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702396
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5COC5)cc4)nc3)c2n1
InChIInChI=1S/C25H29N7O4/c1-2-3-10-35-24-30-22(26)21-23(31-24)32(25(33)29-21)13-17-6-9-20(28-12-17)36-19-7-4-16(5-8-19)11-27-18-14-34-15-18/h4-9,12,18,27H,2-3,10-11,13-15H2,1H3,(H,29,33)(H2,26,30,31)
InChIKeyKRNXFMHTNPHUFP-UHFFFAOYSA-N
XLogP2.60
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702396) is 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5COC5)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is KRNXFMHTNPHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-2-3-10-35-24-30-22(26)21-23(31-24)32(25(33)29-21)13-17-6-9-20(28-12-17)36-19-7-4-16(5-8-19)11-27-18-14-34-15-18/h4-9,12,18,27H,2-3,10-11,13-15H2,1H3,(H,29,33)(H2,26,30,31).
What are the key properties of 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 491.55 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).