tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate

C21H27ClN6O2 — CID 86637290

IUPACtert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(CC#N)n2cc(-c3ccnc(Cl)n3)cn2)CC1
InChIInChI=1S/C21H27ClN6O2/c1-21(2,3)30-20(29)27-10-6-15(7-11-27)12-17(4-8-23)28-14-16(13-25-28)18-5-9-24-19(22)26-18/h5,9,13-15,17H,4,6-7,10-12H2,1-3H3
InChIKeyUBUSTOJYLNYSMT-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate (PubChem CID 86637290) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate
PubChem CID86637290
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Nametert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(CC#N)n2cc(-c3ccnc(Cl)n3)cn2)CC1
InChIInChI=1S/C21H27ClN6O2/c1-21(2,3)30-20(29)27-10-6-15(7-11-27)12-17(4-8-23)28-14-16(13-25-28)18-5-9-24-19(22)26-18/h5,9,13-15,17H,4,6-7,10-12H2,1-3H3
InChIKeyUBUSTOJYLNYSMT-UHFFFAOYSA-N
XLogP4.49
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
CID 59588219
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl 3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 71630236
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate
CID 87247424
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
CID 59865025
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate (CID 86637290) is tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(CC#N)n2cc(-c3ccnc(Cl)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate?
The InChIKey is UBUSTOJYLNYSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-21(2,3)30-20(29)27-10-6-15(7-11-27)12-17(4-8-23)28-14-16(13-25-28)18-5-9-24-19(22)26-18/h5,9,13-15,17H,4,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate has a molecular weight of 430.94 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 86637290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).