6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

C42H56N12O3 — CID 158488550

IUPAC6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.CCCCOc1nc(N)c2nc(C)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C22H30N6O.C20H26N6O2/c1-3-4-12-29-22-25-20(23)19-21(26-22)28(16(2)24-19)15-18-9-7-8-17(13-18)14-27-10-5-6-11-27;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,25,26);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyHIKHMXOQFJGWEC-UHFFFAOYSA-N
MW776.99 g/mol
LogP5.67
Rot. Bonds16

About 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (PubChem CID 158488550) has the molecular formula C42H56N12O3 and a molecular weight of 776.99 g/mol. Its IUPAC name is 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
PubChem CID158488550
Molecular FormulaC42H56N12O3
Molecular Weight776.99 g/mol
Exact Mass776.46
IUPAC Name6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.CCCCOc1nc(N)c2nc(C)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C22H30N6O.C20H26N6O2/c1-3-4-12-29-22-25-20(23)19-21(26-22)28(16(2)24-19)15-18-9-7-8-17(13-18)14-27-10-5-6-11-27;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,25,26);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyHIKHMXOQFJGWEC-UHFFFAOYSA-N
XLogP5.67
TPSA184.15 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.99
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (CID 158488550) is 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.CCCCOc1nc(N)c2nc(C)n(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The InChIKey is HIKHMXOQFJGWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.C20H26N6O2/c1-3-4-12-29-22-25-20(23)19-21(26-22)28(16(2)24-19)15-18-9-7-8-17(13-18)14-27-10-5-6-11-27;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,25,26);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24).
What are the key properties of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine has a molecular weight of 776.99 g/mol, XLogP of 5.67, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 158488550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).