2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone

C22H26ClN5O3S — CID 3865507

IUPAC2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone
SMILESCc1cc(OCC2CN(C(=O)Cn3ccc(-c4ccc(Cl)s4)n3)CCO2)nc(C(C)C)n1
InChIInChI=1S/C22H26ClN5O3S/c1-14(2)22-24-15(3)10-20(25-22)31-13-16-11-27(8-9-30-16)21(29)12-28-7-6-17(26-28)18-4-5-19(23)32-18/h4-7,10,14,16H,8-9,11-13H2,1-3H3
InChIKeyAERJBLZNKJVQOQ-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.79
Rot. Bonds7

About 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone

2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone (PubChem CID 3865507) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone
PubChem CID3865507
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone
SMILESCc1cc(OCC2CN(C(=O)Cn3ccc(-c4ccc(Cl)s4)n3)CCO2)nc(C(C)C)n1
InChIInChI=1S/C22H26ClN5O3S/c1-14(2)22-24-15(3)10-20(25-22)31-13-16-11-27(8-9-30-16)21(29)12-28-7-6-17(26-28)18-4-5-19(23)32-18/h4-7,10,14,16H,8-9,11-13H2,1-3H3
InChIKeyAERJBLZNKJVQOQ-UHFFFAOYSA-N
XLogP3.79
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone (CID 3865507) is 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone is Cc1cc(OCC2CN(C(=O)Cn3ccc(-c4ccc(Cl)s4)n3)CCO2)nc(C(C)C)n1.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?
The InChIKey is AERJBLZNKJVQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-14(2)22-24-15(3)10-20(25-22)31-13-16-11-27(8-9-30-16)21(29)12-28-7-6-17(26-28)18-4-5-19(23)32-18/h4-7,10,14,16H,8-9,11-13H2,1-3H3.
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?
2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone has a molecular weight of 476.00 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 3865507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).