2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine

C27H33N7O2 — CID 58234533

IUPAC2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(-c4cccc(CN5CCCC5)c4)cn3)c2n1
InChIInChI=1S/C27H33N7O2/c1-3-4-14-36-26-31-24(28)23-25(32-26)34(27(30-23)35-2)18-22-11-10-21(16-29-22)20-9-7-8-19(15-20)17-33-12-5-6-13-33/h7-11,15-16H,3-6,12-14,17-18H2,1-2H3,(H2,28,31,32)
InChIKeyJJWMPQKTKUEMDF-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.30
Rot. Bonds10

About 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine

2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine (PubChem CID 58234533) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine
PubChem CID58234533
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(-c4cccc(CN5CCCC5)c4)cn3)c2n1
InChIInChI=1S/C27H33N7O2/c1-3-4-14-36-26-31-24(28)23-25(32-26)34(27(30-23)35-2)18-22-11-10-21(16-29-22)20-9-7-8-19(15-20)17-33-12-5-6-13-33/h7-11,15-16H,3-6,12-14,17-18H2,1-2H3,(H2,28,31,32)
InChIKeyJJWMPQKTKUEMDF-UHFFFAOYSA-N
XLogP4.30
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 58234541
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 58234596
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
CID 170741806
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
CID 59830178

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine (CID 58234533) is 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine is CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(-c4cccc(CN5CCCC5)c4)cn3)c2n1.
What is the InChIKey of 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine?
The InChIKey is JJWMPQKTKUEMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-3-4-14-36-26-31-24(28)23-25(32-26)34(27(30-23)35-2)18-22-11-10-21(16-29-22)20-9-7-8-19(15-20)17-33-12-5-6-13-33/h7-11,15-16H,3-6,12-14,17-18H2,1-2H3,(H2,28,31,32).
What are the key properties of 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine?
2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine has a molecular weight of 487.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 58234533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).