2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H29ClN6O3S — CID 123176360

IUPAC2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4ncc5c(n4)c(C)nn5C)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H29ClN6O3S/c1-16-13-21-28(25(18-7-9-20(33)10-8-18)24(16)27(31(40)41)42-32(3,4)5)43-30(36-21)19-11-12-34-22(14-19)29-35-15-23-26(37-29)17(2)38-39(23)6/h7-15,27H,1-6H3,(H,40,41)
InChIKeyIYSMIJKXCLPXSL-UHFFFAOYSA-N
MW613.14 g/mol
LogP7.58
Rot. Bonds6

About 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123176360) has the molecular formula C32H29ClN6O3S and a molecular weight of 613.14 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123176360
Molecular FormulaC32H29ClN6O3S
Molecular Weight613.14 g/mol
Exact Mass612.17
IUPAC Name2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4ncc5c(n4)c(C)nn5C)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H29ClN6O3S/c1-16-13-21-28(25(18-7-9-20(33)10-8-18)24(16)27(31(40)41)42-32(3,4)5)43-30(36-21)19-11-12-34-22(14-19)29-35-15-23-26(37-29)17(2)38-39(23)6/h7-15,27H,1-6H3,(H,40,41)
InChIKeyIYSMIJKXCLPXSL-UHFFFAOYSA-N
XLogP7.58
TPSA115.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.14
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123176360) is 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(-c4ncc5c(n4)c(C)nn5C)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IYSMIJKXCLPXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O3S/c1-16-13-21-28(25(18-7-9-20(33)10-8-18)24(16)27(31(40)41)42-32(3,4)5)43-30(36-21)19-11-12-34-22(14-19)29-35-15-23-26(37-29)17(2)38-39(23)6/h7-15,27H,1-6H3,(H,40,41).
What are the key properties of 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 613.14 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123176360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).