N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

C25H19F2N7O3 — CID 118961003

IUPACN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C25H19F2N7O3/c1-32-23-22(24(36)34(25(32)37)12-16-5-2-3-10-28-16)33(14-29-23)13-21(35)31-20-7-4-6-19(30-20)15-8-9-17(26)18(27)11-15/h2-11,14H,12-13H2,1H3,(H,30,31,35)
InChIKeyDKUIXNVMCXZCKN-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.32
Rot. Bonds6

About N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 118961003) has the molecular formula C25H19F2N7O3 and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
PubChem CID118961003
Molecular FormulaC25H19F2N7O3
Molecular Weight503.47 g/mol
Exact Mass503.15
IUPAC NameN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C25H19F2N7O3/c1-32-23-22(24(36)34(25(32)37)12-16-5-2-3-10-28-16)33(14-29-23)13-21(35)31-20-7-4-6-19(30-20)15-8-9-17(26)18(27)11-15/h2-11,14H,12-13H2,1H3,(H,30,31,35)
InChIKeyDKUIXNVMCXZCKN-UHFFFAOYSA-N
XLogP2.32
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The IUPAC name of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 118961003) is N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.
What is the SMILES notation for N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The canonical SMILES for N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The InChIKey is DKUIXNVMCXZCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O3/c1-32-23-22(24(36)34(25(32)37)12-16-5-2-3-10-28-16)33(14-29-23)13-21(35)31-20-7-4-6-19(30-20)15-8-9-17(26)18(27)11-15/h2-11,14H,12-13H2,1H3,(H,30,31,35).
What are the key properties of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 503.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).