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

C22H20FN5O2 — CID 44564980

IUPAC2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3F)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C22H20FN5O2/c1-30-17-7-4-6-16(11-17)28-20-19(12-24-21(26-20)25-15-9-10-15)27(22(28)29)13-14-5-2-3-8-18(14)23/h2-8,11-12,15H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyCFVOANGXCJDVRN-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.35
Rot. Bonds6

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

2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44564980) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
PubChem CID44564980
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3F)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C22H20FN5O2/c1-30-17-7-4-6-16(11-17)28-20-19(12-24-21(26-20)25-15-9-10-15)27(22(28)29)13-14-5-2-3-8-18(14)23/h2-8,11-12,15H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyCFVOANGXCJDVRN-UHFFFAOYSA-N
XLogP3.35
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (CID 44564980) is 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is COc1cccc(-n2c(=O)n(Cc3ccccc3F)c3cnc(NC4CC4)nc32)c1.
What is the InChIKey of 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is CFVOANGXCJDVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-30-17-7-4-6-16(11-17)28-20-19(12-24-21(26-20)25-15-9-10-15)27(22(28)29)13-14-5-2-3-8-18(14)23/h2-8,11-12,15H,9-10,13H2,1H3,(H,24,25,26).
What are the key properties of 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 405.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-7-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44564980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).