2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide

C17H18N8O3S — CID 71802211

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCc2csc(-n3cccn3)n2)n(C)c1=O
InChIInChI=1S/C17H18N8O3S/c1-22-14-13(15(27)23(2)17(22)28)24(10-19-14)8-12(26)18-6-4-11-9-29-16(21-11)25-7-3-5-20-25/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,18,26)
InChIKeyIXPJLFPEKSNVSZ-UHFFFAOYSA-N
MW414.45 g/mol
LogP-0.57
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide (PubChem CID 71802211) has the molecular formula C17H18N8O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
PubChem CID71802211
Molecular FormulaC17H18N8O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCc2csc(-n3cccn3)n2)n(C)c1=O
InChIInChI=1S/C17H18N8O3S/c1-22-14-13(15(27)23(2)17(22)28)24(10-19-14)8-12(26)18-6-4-11-9-29-16(21-11)25-7-3-5-20-25/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,18,26)
InChIKeyIXPJLFPEKSNVSZ-UHFFFAOYSA-N
XLogP-0.57
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide (CID 71802211) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCc2csc(-n3cccn3)n2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The InChIKey is IXPJLFPEKSNVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O3S/c1-22-14-13(15(27)23(2)17(22)28)24(10-19-14)8-12(26)18-6-4-11-9-29-16(21-11)25-7-3-5-20-25/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,18,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide has a molecular weight of 414.45 g/mol, XLogP of -0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 71802211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).