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

C26H22ClN7O3 — CID 118961406

IUPACN-[6-(4-chlorophenyl)-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(Cl)cc2)n1
InChIInChI=1S/C26H22ClN7O3/c1-16-29-24-23(25(36)34(26(37)32(24)2)14-19-6-3-4-13-28-19)33(16)15-22(35)31-21-8-5-7-20(30-21)17-9-11-18(27)12-10-17/h3-13H,14-15H2,1-2H3,(H,30,31,35)
InChIKeyQCMMBGNFTCWHKV-UHFFFAOYSA-N
MW515.96 g/mol
LogP3.00
Rot. Bonds6

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

N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 118961406) has the molecular formula C26H22ClN7O3 and a molecular weight of 515.96 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
PubChem CID118961406
Molecular FormulaC26H22ClN7O3
Molecular Weight515.96 g/mol
Exact Mass515.15
IUPAC NameN-[6-(4-chlorophenyl)-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(Cl)cc2)n1
InChIInChI=1S/C26H22ClN7O3/c1-16-29-24-23(25(36)34(26(37)32(24)2)14-19-6-3-4-13-28-19)33(16)15-22(35)31-21-8-5-7-20(30-21)17-9-11-18(27)12-10-17/h3-13H,14-15H2,1-2H3,(H,30,31,35)
InChIKeyQCMMBGNFTCWHKV-UHFFFAOYSA-N
XLogP3.00
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.96
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The IUPAC name of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 118961406) is N-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The canonical SMILES for N-[6-(4-chlorophenyl)-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(Cl)cc2)n1.
What is the InChIKey of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The InChIKey is QCMMBGNFTCWHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O3/c1-16-29-24-23(25(36)34(26(37)32(24)2)14-19-6-3-4-13-28-19)33(16)15-22(35)31-21-8-5-7-20(30-21)17-9-11-18(27)12-10-17/h3-13H,14-15H2,1-2H3,(H,30,31,35).
What are the key properties of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 515.96 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).