7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one

C22H21N5O2 — CID 44564979

IUPAC7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C22H21N5O2/c1-29-18-9-5-8-17(12-18)27-20-19(13-23-21(25-20)24-16-10-11-16)26(22(27)28)14-15-6-3-2-4-7-15/h2-9,12-13,16H,10-11,14H2,1H3,(H,23,24,25)
InChIKeyOPVBKOIUVGIMIB-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.21
Rot. Bonds6

About 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one

7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44564979) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one
PubChem CID44564979
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C22H21N5O2/c1-29-18-9-5-8-17(12-18)27-20-19(13-23-21(25-20)24-16-10-11-16)26(22(27)28)14-15-6-3-2-4-7-15/h2-9,12-13,16H,10-11,14H2,1H3,(H,23,24,25)
InChIKeyOPVBKOIUVGIMIB-UHFFFAOYSA-N
XLogP3.21
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one (CID 44564979) is 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one is COc1cccc(-n2c(=O)n(Cc3ccccc3)c3cnc(NC4CC4)nc32)c1.
What is the InChIKey of 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is OPVBKOIUVGIMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-29-18-9-5-8-17(12-18)27-20-19(13-23-21(25-20)24-16-10-11-16)26(22(27)28)14-15-6-3-2-4-7-15/h2-9,12-13,16H,10-11,14H2,1H3,(H,23,24,25).
What are the key properties of 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one?
7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 387.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(cyclopropylamino)-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44564979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).