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

C26H21F2N5O2 — CID 44565133

IUPAC2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccc4)nc32)c1
InChIInChI=1S/C26H21F2N5O2/c1-35-19-10-5-9-18(13-19)33-24-23(15-30-25(31-24)29-14-17-7-3-2-4-8-17)32(26(33)34)16-20-21(27)11-6-12-22(20)28/h2-13,15H,14,16H2,1H3,(H,29,30,31)
InChIKeyNPLCYSYGICENHP-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.53
Rot. Bonds7

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

2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44565133) has the molecular formula C26H21F2N5O2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
PubChem CID44565133
Molecular FormulaC26H21F2N5O2
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccc4)nc32)c1
InChIInChI=1S/C26H21F2N5O2/c1-35-19-10-5-9-18(13-19)33-24-23(15-30-25(31-24)29-14-17-7-3-2-4-8-17)32(26(33)34)16-20-21(27)11-6-12-22(20)28/h2-13,15H,14,16H2,1H3,(H,29,30,31)
InChIKeyNPLCYSYGICENHP-UHFFFAOYSA-N
XLogP4.53
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (CID 44565133) is 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccc4)nc32)c1.
What is the InChIKey of 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is NPLCYSYGICENHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2/c1-35-19-10-5-9-18(13-19)33-24-23(15-30-25(31-24)29-14-17-7-3-2-4-8-17)32(26(33)34)16-20-21(27)11-6-12-22(20)28/h2-13,15H,14,16H2,1H3,(H,29,30,31).
What are the key properties of 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 473.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44565133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).