2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one

C23H23N5O3 — CID 44564881

IUPAC2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C23H23N5O3/c1-30-18-8-5-7-17(12-18)28-21-19(13-24-22(26-21)25-16-10-11-16)27(23(28)29)14-15-6-3-4-9-20(15)31-2/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,24,25,26)
InChIKeyAQEXTJMLDIXPHI-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.22
Rot. Bonds7

About 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one

2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one (PubChem CID 44564881) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one
PubChem CID44564881
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C23H23N5O3/c1-30-18-8-5-7-17(12-18)28-21-19(13-24-22(26-21)25-16-10-11-16)27(23(28)29)14-15-6-3-4-9-20(15)31-2/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,24,25,26)
InChIKeyAQEXTJMLDIXPHI-UHFFFAOYSA-N
XLogP3.22
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The IUPAC name of 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one (CID 44564881) is 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one.
What is the SMILES notation for 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The canonical SMILES for 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one is COc1cccc(-n2c(=O)n(Cc3ccccc3OC)c3cnc(NC4CC4)nc32)c1.
What is the InChIKey of 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
The InChIKey is AQEXTJMLDIXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-30-18-8-5-7-17(12-18)28-21-19(13-24-22(26-21)25-16-10-11-16)27(23(28)29)14-15-6-3-4-9-20(15)31-2/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one?
2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one has a molecular weight of 417.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-9-(3-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]purin-8-one is sourced from PubChem (CID 44564881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).