methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate

C22H23N7O2 — CID 134439998

IUPACmethyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(Nc3cc(-n4nc(C)cc4C)ncn3)nn2C)cc1
InChIInChI=1S/C22H23N7O2/c1-13-10-14(2)29(26-13)19-11-18(23-12-24-19)25-21-15(3)20(28(4)27-21)16-6-8-17(9-7-16)22(30)31-5/h6-12H,1-5H3,(H,23,24,25,27)
InChIKeyNQALJTXHPYVJOH-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate

methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate (PubChem CID 134439998) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate
PubChem CID134439998
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Namemethyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(Nc3cc(-n4nc(C)cc4C)ncn3)nn2C)cc1
InChIInChI=1S/C22H23N7O2/c1-13-10-14(2)29(26-13)19-11-18(23-12-24-19)25-21-15(3)20(28(4)27-21)16-6-8-17(9-7-16)22(30)31-5/h6-12H,1-5H3,(H,23,24,25,27)
InChIKeyNQALJTXHPYVJOH-UHFFFAOYSA-N
XLogP3.52
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate (CID 134439998) is methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2c(C)c(Nc3cc(-n4nc(C)cc4C)ncn3)nn2C)cc1.
What is the InChIKey of methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate?
The InChIKey is NQALJTXHPYVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-13-10-14(2)29(26-13)19-11-18(23-12-24-19)25-21-15(3)20(28(4)27-21)16-6-8-17(9-7-16)22(30)31-5/h6-12H,1-5H3,(H,23,24,25,27).
What are the key properties of methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate?
methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate has a molecular weight of 417.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,4-dimethylpyrazol-5-yl]benzoate is sourced from PubChem (CID 134439998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).