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

C29H31N7O3 — CID 154702398

IUPAC6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCc5ccccc5)cc4)nc3)c2n1
InChIInChI=1S/C29H31N7O3/c1-2-3-15-38-28-34-26(30)25-27(35-28)36(29(37)33-25)19-22-11-14-24(32-18-22)39-23-12-9-21(10-13-23)17-31-16-20-7-5-4-6-8-20/h4-14,18,31H,2-3,15-17,19H2,1H3,(H,33,37)(H2,30,34,35)
InChIKeyZKRSDFCJTXAVDX-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.41
Rot. Bonds12

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

6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 154702398) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID154702398
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCc5ccccc5)cc4)nc3)c2n1
InChIInChI=1S/C29H31N7O3/c1-2-3-15-38-28-34-26(30)25-27(35-28)36(29(37)33-25)19-22-11-14-24(32-18-22)39-23-12-9-21(10-13-23)17-31-16-20-7-5-4-6-8-20/h4-14,18,31H,2-3,15-17,19H2,1H3,(H,33,37)(H2,30,34,35)
InChIKeyZKRSDFCJTXAVDX-UHFFFAOYSA-N
XLogP4.41
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.41
H-Bond Donors ≤ 53
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-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (CID 154702398) is 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCc5ccccc5)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is ZKRSDFCJTXAVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-2-3-15-38-28-34-26(30)25-27(35-28)36(29(37)33-25)19-22-11-14-24(32-18-22)39-23-12-9-21(10-13-23)17-31-16-20-7-5-4-6-8-20/h4-14,18,31H,2-3,15-17,19H2,1H3,(H,33,37)(H2,30,34,35).
What are the key properties of 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 525.61 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[6-[4-[(benzylamino)methyl]phenoxy]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 154702398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).