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

C25H31N7O4 — CID 154702397

IUPAC6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCOC)cc4)nc3)c2n1
InChIInChI=1S/C25H31N7O4/c1-3-4-12-35-24-30-22(26)21-23(31-24)32(25(33)29-21)16-18-7-10-20(28-15-18)36-19-8-5-17(6-9-19)14-27-11-13-34-2/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,29,33)(H2,26,30,31)
InChIKeyZLRODNYFDHTXNU-UHFFFAOYSA-N
MW493.57 g/mol
LogP2.85
Rot. Bonds13

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

6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702397) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702397
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCOC)cc4)nc3)c2n1
InChIInChI=1S/C25H31N7O4/c1-3-4-12-35-24-30-22(26)21-23(31-24)32(25(33)29-21)16-18-7-10-20(28-15-18)36-19-8-5-17(6-9-19)14-27-11-13-34-2/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,29,33)(H2,26,30,31)
InChIKeyZLRODNYFDHTXNU-UHFFFAOYSA-N
XLogP2.85
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.85
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-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702397) is 6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCOC)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is ZLRODNYFDHTXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-3-4-12-35-24-30-22(26)21-23(31-24)32(25(33)29-21)16-18-7-10-20(28-15-18)36-19-8-5-17(6-9-19)14-27-11-13-34-2/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,29,33)(H2,26,30,31).
What are the key properties of 6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[4-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 493.57 g/mol, XLogP of 2.85, 13 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-[(2-methoxyethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).