2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one

C24H23F2N5O2 — CID 44565135

IUPAC2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CCCC4)nc32)c1
InChIInChI=1S/C24H23F2N5O2/c1-33-17-9-4-8-16(12-17)31-22-21(13-27-23(29-22)28-15-6-2-3-7-15)30(24(31)32)14-18-19(25)10-5-11-20(18)26/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,27,28,29)
InChIKeyHKQRSTRNUGFONN-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.27
Rot. Bonds6

About 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one

2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44565135) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
PubChem CID44565135
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CCCC4)nc32)c1
InChIInChI=1S/C24H23F2N5O2/c1-33-17-9-4-8-16(12-17)31-22-21(13-27-23(29-22)28-15-6-2-3-7-15)30(24(31)32)14-18-19(25)10-5-11-20(18)26/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,27,28,29)
InChIKeyHKQRSTRNUGFONN-UHFFFAOYSA-N
XLogP4.27
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (CID 44565135) is 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CCCC4)nc32)c1.
What is the InChIKey of 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is HKQRSTRNUGFONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-33-17-9-4-8-16(12-17)31-22-21(13-27-23(29-22)28-15-6-2-3-7-15)30(24(31)32)14-18-19(25)10-5-11-20(18)26/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,27,28,29).
What are the key properties of 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 451.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44565135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).