ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H39FN4O3S — CID 123806559

IUPACethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(-c3ncc(Cc4ccc(F)cc4)s3)nn2c1C1=CCC(C)(C)CC1
InChIInChI=1S/C33H39FN4O3S/c1-8-40-31(39)29(41-32(3,4)5)27-20(2)36-26-18-25(37-38(26)28(27)22-13-15-33(6,7)16-14-22)30-35-19-24(42-30)17-21-9-11-23(34)12-10-21/h9-13,18-19,29H,8,14-17H2,1-7H3
InChIKeyKSGGZYAXUOWDRK-UHFFFAOYSA-N
MW590.77 g/mol
LogP7.90
Rot. Bonds8

About ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123806559) has the molecular formula C33H39FN4O3S and a molecular weight of 590.77 g/mol. Its IUPAC name is ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID123806559
Molecular FormulaC33H39FN4O3S
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Nameethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(-c3ncc(Cc4ccc(F)cc4)s3)nn2c1C1=CCC(C)(C)CC1
InChIInChI=1S/C33H39FN4O3S/c1-8-40-31(39)29(41-32(3,4)5)27-20(2)36-26-18-25(37-38(26)28(27)22-13-15-33(6,7)16-14-22)30-35-19-24(42-30)17-21-9-11-23(34)12-10-21/h9-13,18-19,29H,8,14-17H2,1-7H3
InChIKeyKSGGZYAXUOWDRK-UHFFFAOYSA-N
XLogP7.90
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123806559) is ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc(-c3ncc(Cc4ccc(F)cc4)s3)nn2c1C1=CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KSGGZYAXUOWDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O3S/c1-8-40-31(39)29(41-32(3,4)5)27-20(2)36-26-18-25(37-38(26)28(27)22-13-15-33(6,7)16-14-22)30-35-19-24(42-30)17-21-9-11-23(34)12-10-21/h9-13,18-19,29H,8,14-17H2,1-7H3.
What are the key properties of ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 590.77 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123806559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).