tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H28N8O3 — CID 89473521

IUPACtert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(N)c3)n2)CC1
InChIInChI=1S/C21H28N8O3/c1-20(2,3)32-19(31)28-10-6-21(5-8-22,7-11-28)29-13-15(17(24)30)18(27-29)26-14-4-9-25-16(23)12-14/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,30)(H3,23,25,26,27)
InChIKeyUMCYZZKZQMMWLS-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473521) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473521
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(N)c3)n2)CC1
InChIInChI=1S/C21H28N8O3/c1-20(2,3)32-19(31)28-10-6-21(5-8-22,7-11-28)29-13-15(17(24)30)18(27-29)26-14-4-9-25-16(23)12-14/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,30)(H3,23,25,26,27)
InChIKeyUMCYZZKZQMMWLS-UHFFFAOYSA-N
XLogP2.34
TPSA165.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473521) is tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(N)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UMCYZZKZQMMWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-20(2,3)32-19(31)28-10-6-21(5-8-22,7-11-28)29-13-15(17(24)30)18(27-29)26-14-4-9-25-16(23)12-14/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,30)(H3,23,25,26,27).
What are the key properties of tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).