N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide

C22H19ClN6O4 — CID 118961031

IUPACN-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-13(30)10-29-21(32)19-20(27(2)22(29)33)24-12-28(19)11-18(31)26-17-5-3-4-16(25-17)14-6-8-15(23)9-7-14/h3-9,12H,10-11H2,1-2H3,(H,25,26,31)
InChIKeyICQQRJVVVVHYDQ-UHFFFAOYSA-N
MW466.89 g/mol
LogP1.84
Rot. Bonds6

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

N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (PubChem CID 118961031) has the molecular formula C22H19ClN6O4 and a molecular weight of 466.89 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
PubChem CID118961031
Molecular FormulaC22H19ClN6O4
Molecular Weight466.89 g/mol
Exact Mass466.12
IUPAC NameN-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-13(30)10-29-21(32)19-20(27(2)22(29)33)24-12-28(19)11-18(31)26-17-5-3-4-16(25-17)14-6-8-15(23)9-7-14/h3-9,12H,10-11H2,1-2H3,(H,25,26,31)
InChIKeyICQQRJVVVVHYDQ-UHFFFAOYSA-N
XLogP1.84
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 51.84
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-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The IUPAC name of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (CID 118961031) is N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The canonical SMILES for N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3ccc(Cl)cc3)n2)n(C)c1=O.
What is the InChIKey of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The InChIKey is ICQQRJVVVVHYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4/c1-13(30)10-29-21(32)19-20(27(2)22(29)33)24-12-28(19)11-18(31)26-17-5-3-4-16(25-17)14-6-8-15(23)9-7-14/h3-9,12H,10-11H2,1-2H3,(H,25,26,31).
What are the key properties of N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide has a molecular weight of 466.89 g/mol, XLogP of 1.84, 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-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).