tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H28N8O3 — CID 89473658

IUPACtert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)ncn1
InChIInChI=1S/C21H28N8O3/c1-14-11-16(25-13-24-14)26-18-15(17(23)30)12-29(27-18)21(5-8-22)6-9-28(10-7-21)19(31)32-20(2,3)4/h11-13H,5-7,9-10H2,1-4H3,(H2,23,30)(H,24,25,26,27)
InChIKeyXITGQWNXBUDAGU-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473658) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473658
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)ncn1
InChIInChI=1S/C21H28N8O3/c1-14-11-16(25-13-24-14)26-18-15(17(23)30)12-29(27-18)21(5-8-22)6-9-28(10-7-21)19(31)32-20(2,3)4/h11-13H,5-7,9-10H2,1-4H3,(H2,23,30)(H,24,25,26,27)
InChIKeyXITGQWNXBUDAGU-UHFFFAOYSA-N
XLogP2.46
TPSA152.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473658) is tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is Cc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)ncn1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is XITGQWNXBUDAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-14-11-16(25-13-24-14)26-18-15(17(23)30)12-29(27-18)21(5-8-22)6-9-28(10-7-21)19(31)32-20(2,3)4/h11-13H,5-7,9-10H2,1-4H3,(H2,23,30)(H,24,25,26,27).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[(6-methylpyrimidin-4-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).