N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

C26H21F2N7O3 — CID 118961236

IUPACN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C26H21F2N7O3/c1-15-30-24-23(25(37)35(26(38)33(24)2)13-17-6-3-4-11-29-17)34(15)14-22(36)32-21-8-5-7-20(31-21)16-9-10-18(27)19(28)12-16/h3-12H,13-14H2,1-2H3,(H,31,32,36)
InChIKeyVAUVHMUBXCTTST-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.63
Rot. Bonds6

About N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 118961236) has the molecular formula C26H21F2N7O3 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
PubChem CID118961236
Molecular FormulaC26H21F2N7O3
Molecular Weight517.50 g/mol
Exact Mass517.17
IUPAC NameN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C26H21F2N7O3/c1-15-30-24-23(25(37)35(26(38)33(24)2)13-17-6-3-4-11-29-17)34(15)14-22(36)32-21-8-5-7-20(31-21)16-9-10-18(27)19(28)12-16/h3-12H,13-14H2,1-2H3,(H,31,32,36)
InChIKeyVAUVHMUBXCTTST-UHFFFAOYSA-N
XLogP2.63
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.63
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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The IUPAC name of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 118961236) is N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The canonical SMILES for N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The InChIKey is VAUVHMUBXCTTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O3/c1-15-30-24-23(25(37)35(26(38)33(24)2)13-17-6-3-4-11-29-17)34(15)14-22(36)32-21-8-5-7-20(31-21)16-9-10-18(27)19(28)12-16/h3-12H,13-14H2,1-2H3,(H,31,32,36).
What are the key properties of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 517.50 g/mol, XLogP of 2.63, 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-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).