tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C20H26N8O3 — CID 86729381

IUPACtert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccncn3)n2)CC1
InChIInChI=1S/C20H26N8O3/c1-19(2,3)31-18(30)27-10-6-20(5-8-21,7-11-27)28-12-14(16(22)29)17(26-28)25-15-4-9-23-13-24-15/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,22,29)(H,23,24,25,26)
InChIKeyJITWKVUBKKLCDX-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 86729381) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID86729381
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Nametert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccncn3)n2)CC1
InChIInChI=1S/C20H26N8O3/c1-19(2,3)31-18(30)27-10-6-20(5-8-21,7-11-27)28-12-14(16(22)29)17(26-28)25-15-4-9-23-13-24-15/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,22,29)(H,23,24,25,26)
InChIKeyJITWKVUBKKLCDX-UHFFFAOYSA-N
XLogP2.16
TPSA152.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.16
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-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 86729381) is tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccncn3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is JITWKVUBKKLCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-19(2,3)31-18(30)27-10-6-20(5-8-21,7-11-27)28-12-14(16(22)29)17(26-28)25-15-4-9-23-13-24-15/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,22,29)(H,23,24,25,26).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 2.16, 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-(pyrimidin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86729381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).