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

C24H18F2N6O2 — CID 44564568

IUPAC7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(Nc4cccnc4)nc32)c1
InChIInChI=1S/C24H18F2N6O2/c1-34-17-7-2-6-16(11-17)32-22-21(13-28-23(30-22)29-15-5-4-10-27-12-15)31(24(32)33)14-18-19(25)8-3-9-20(18)26/h2-13H,14H2,1H3,(H,28,29,30)
InChIKeyQDPZITDRBFKRTK-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.06
Rot. Bonds6

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

7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one (PubChem CID 44564568) has the molecular formula C24H18F2N6O2 and a molecular weight of 460.44 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one
PubChem CID44564568
Molecular FormulaC24H18F2N6O2
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(Nc4cccnc4)nc32)c1
InChIInChI=1S/C24H18F2N6O2/c1-34-17-7-2-6-16(11-17)32-22-21(13-28-23(30-22)29-15-5-4-10-27-12-15)31(24(32)33)14-18-19(25)8-3-9-20(18)26/h2-13H,14H2,1H3,(H,28,29,30)
InChIKeyQDPZITDRBFKRTK-UHFFFAOYSA-N
XLogP4.06
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one (CID 44564568) is 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(Nc4cccnc4)nc32)c1.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one?
The InChIKey is QDPZITDRBFKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O2/c1-34-17-7-2-6-16(11-17)32-22-21(13-28-23(30-22)29-15-5-4-10-27-12-15)31(24(32)33)14-18-19(25)8-3-9-20(18)26/h2-13H,14H2,1H3,(H,28,29,30).
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one?
7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one has a molecular weight of 460.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)purin-8-one is sourced from PubChem (CID 44564568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).