N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C22H17ClFN5O4 — CID 3950814

IUPACN-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)n(C)c1=O
InChIInChI=1S/C22H17ClFN5O4/c1-27-20-18(21(32)28(2)22(27)33)29(11-25-20)10-17(30)26-16-8-7-12(23)9-14(16)19(31)13-5-3-4-6-15(13)24/h3-9,11H,10H2,1-2H3,(H,26,30)
InChIKeyPZYPESZBORUSKX-UHFFFAOYSA-N
MW469.86 g/mol
LogP2.10
Rot. Bonds5

About N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 3950814) has the molecular formula C22H17ClFN5O4 and a molecular weight of 469.86 g/mol. Its IUPAC name is N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID3950814
Molecular FormulaC22H17ClFN5O4
Molecular Weight469.86 g/mol
Exact Mass469.10
IUPAC NameN-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)n(C)c1=O
InChIInChI=1S/C22H17ClFN5O4/c1-27-20-18(21(32)28(2)22(27)33)29(11-25-20)10-17(30)26-16-8-7-12(23)9-14(16)19(31)13-5-3-4-6-15(13)24/h3-9,11H,10H2,1-2H3,(H,26,30)
InChIKeyPZYPESZBORUSKX-UHFFFAOYSA-N
XLogP2.10
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26921561
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 798673
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
CID 4010068
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]acetamide
CID 71805057
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide
CID 67947834
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 3950814) is N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)n(C)c1=O.
What is the InChIKey of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is PZYPESZBORUSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O4/c1-27-20-18(21(32)28(2)22(27)33)29(11-25-20)10-17(30)26-16-8-7-12(23)9-14(16)19(31)13-5-3-4-6-15(13)24/h3-9,11H,10H2,1-2H3,(H,26,30).
What are the key properties of N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 469.86 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 3950814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).