methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate

C44H58N14O4 — CID 175147818

IUPACmethyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)NC(C)(C)C)CC4)c3)ncc2C)cc1-c1nc(Nc2cnn(C3CCN(C(=O)NC(C)(C)C)CC3)c2)ncc1C
InChIInChI=1S/C44H58N14O4/c1-27-21-45-39(49-30-23-47-57(25-30)32-12-16-55(17-13-32)41(60)53-43(3,4)5)51-36(27)29-10-11-34(38(59)62-9)35(20-29)37-28(2)22-46-40(52-37)50-31-24-48-58(26-31)33-14-18-56(19-15-33)42(61)54-44(6,7)8/h10-11,20-26,32-33H,12-19H2,1-9H3,(H,53,60)(H,54,61)(H,45,49,51)(H,46,50,52)
InChIKeyPFGFUYIICNWMLD-UHFFFAOYSA-N
MW847.04 g/mol
LogP7.17
Rot. Bonds9

About methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate

methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate (PubChem CID 175147818) has the molecular formula C44H58N14O4 and a molecular weight of 847.04 g/mol. Its IUPAC name is methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
PubChem CID175147818
Molecular FormulaC44H58N14O4
Molecular Weight847.04 g/mol
Exact Mass846.48
IUPAC Namemethyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)NC(C)(C)C)CC4)c3)ncc2C)cc1-c1nc(Nc2cnn(C3CCN(C(=O)NC(C)(C)C)CC3)c2)ncc1C
InChIInChI=1S/C44H58N14O4/c1-27-21-45-39(49-30-23-47-57(25-30)32-12-16-55(17-13-32)41(60)53-43(3,4)5)51-36(27)29-10-11-34(38(59)62-9)35(20-29)37-28(2)22-46-40(52-37)50-31-24-48-58(26-31)33-14-18-56(19-15-33)42(61)54-44(6,7)8/h10-11,20-26,32-33H,12-19H2,1-9H3,(H,53,60)(H,54,61)(H,45,49,51)(H,46,50,52)
InChIKeyPFGFUYIICNWMLD-UHFFFAOYSA-N
XLogP7.17
TPSA202.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate (CID 175147818) is methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)NC(C)(C)C)CC4)c3)ncc2C)cc1-c1nc(Nc2cnn(C3CCN(C(=O)NC(C)(C)C)CC3)c2)ncc1C.
What is the InChIKey of methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
The InChIKey is PFGFUYIICNWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N14O4/c1-27-21-45-39(49-30-23-47-57(25-30)32-12-16-55(17-13-32)41(60)53-43(3,4)5)51-36(27)29-10-11-34(38(59)62-9)35(20-29)37-28(2)22-46-40(52-37)50-31-24-48-58(26-31)33-14-18-56(19-15-33)42(61)54-44(6,7)8/h10-11,20-26,32-33H,12-19H2,1-9H3,(H,53,60)(H,54,61)(H,45,49,51)(H,46,50,52).
What are the key properties of methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate has a molecular weight of 847.04 g/mol, XLogP of 7.17, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 175147818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).