6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

C25H32N8O3 — CID 154702415

IUPAC6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(C)C)nc4)nc3)c2n1
InChIInChI=1S/C25H32N8O3/c1-4-5-10-35-24-31-22(26)21-23(32-24)33(25(34)30-21)15-17-6-9-20(29-12-17)36-19-8-7-18(28-14-19)13-27-11-16(2)3/h6-9,12,14,16,27H,4-5,10-11,13,15H2,1-3H3,(H,30,34)(H2,26,31,32)
InChIKeyDICODFSWESGVMJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.26
Rot. Bonds12

About 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702415) has the molecular formula C25H32N8O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702415
Molecular FormulaC25H32N8O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Name6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(C)C)nc4)nc3)c2n1
InChIInChI=1S/C25H32N8O3/c1-4-5-10-35-24-31-22(26)21-23(32-24)33(25(34)30-21)15-17-6-9-20(29-12-17)36-19-8-7-18(28-14-19)13-27-11-16(2)3/h6-9,12,14,16,27H,4-5,10-11,13,15H2,1-3H3,(H,30,34)(H2,26,31,32)
InChIKeyDICODFSWESGVMJ-UHFFFAOYSA-N
XLogP3.26
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.26
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-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702415) is 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(C)C)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is DICODFSWESGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3/c1-4-5-10-35-24-31-22(26)21-23(32-24)33(25(34)30-21)15-17-6-9-20(29-12-17)36-19-8-7-18(28-14-19)13-27-11-16(2)3/h6-9,12,14,16,27H,4-5,10-11,13,15H2,1-3H3,(H,30,34)(H2,26,31,32).
What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 492.58 g/mol, XLogP of 3.26, 12 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-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).