methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate

C22H26N8O2 — CID 162646994

IUPACmethyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2c(C)cc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12
InChIInChI=1S/C22H26N8O2/c1-13-9-14(10-16-19(21(31)32-6)27-30(5)20(13)16)24-22-23-8-7-17(25-22)18-11-15(12-28(2)3)29(4)26-18/h7-11H,12H2,1-6H3,(H,23,24,25)
InChIKeyLIKKXZUFDFQHPC-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.66
Rot. Bonds6

About methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate

methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate (PubChem CID 162646994) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate
PubChem CID162646994
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Namemethyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2c(C)cc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12
InChIInChI=1S/C22H26N8O2/c1-13-9-14(10-16-19(21(31)32-6)27-30(5)20(13)16)24-22-23-8-7-17(25-22)18-11-15(12-28(2)3)29(4)26-18/h7-11H,12H2,1-6H3,(H,23,24,25)
InChIKeyLIKKXZUFDFQHPC-UHFFFAOYSA-N
XLogP2.66
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate?
The IUPAC name of methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate (CID 162646994) is methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate is COC(=O)c1nn(C)c2c(C)cc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12.
What is the InChIKey of methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate?
The InChIKey is LIKKXZUFDFQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-13-9-14(10-16-19(21(31)32-6)27-30(5)20(13)16)24-22-23-8-7-17(25-22)18-11-15(12-28(2)3)29(4)26-18/h7-11H,12H2,1-6H3,(H,23,24,25).
What are the key properties of methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate?
methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]amino]-1,7-dimethylindazole-3-carboxylate is sourced from PubChem (CID 162646994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).