tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate

C32H31N9O3 — CID 46178840

IUPACtert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cnc(-c3cccc(Cn4nnc5ncc(-c6cccc(C#N)c6)nc54)c3)nc2)CC1
InChIInChI=1S/C32H31N9O3/c1-32(2,3)44-31(42)40-12-10-25(11-13-40)43-26-17-34-28(35-18-26)24-9-5-7-22(15-24)20-41-30-29(38-39-41)36-19-27(37-30)23-8-4-6-21(14-23)16-33/h4-9,14-15,17-19,25H,10-13,20H2,1-3H3
InChIKeySHDULYAYPFVYHB-UHFFFAOYSA-N
MW589.66 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 46178840) has the molecular formula C32H31N9O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate
PubChem CID46178840
Molecular FormulaC32H31N9O3
Molecular Weight589.66 g/mol
Exact Mass589.25
IUPAC Nametert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cnc(-c3cccc(Cn4nnc5ncc(-c6cccc(C#N)c6)nc54)c3)nc2)CC1
InChIInChI=1S/C32H31N9O3/c1-32(2,3)44-31(42)40-12-10-25(11-13-40)43-26-17-34-28(35-18-26)24-9-5-7-22(15-24)20-41-30-29(38-39-41)36-19-27(37-30)23-8-4-6-21(14-23)16-33/h4-9,14-15,17-19,25H,10-13,20H2,1-3H3
InChIKeySHDULYAYPFVYHB-UHFFFAOYSA-N
XLogP5.04
TPSA144.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 46178757
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate
CID 143940128
3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile
CID 58289704
tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate
CID 171637075
tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 155039489
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290
tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407375
4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
CID 155039811
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 46836601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate (CID 46178840) is tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cnc(-c3cccc(Cn4nnc5ncc(-c6cccc(C#N)c6)nc54)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is SHDULYAYPFVYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O3/c1-32(2,3)44-31(42)40-12-10-25(11-13-40)43-26-17-34-28(35-18-26)24-9-5-7-22(15-24)20-41-30-29(38-39-41)36-19-27(37-30)23-8-4-6-21(14-23)16-33/h4-9,14-15,17-19,25H,10-13,20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 589.66 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46178840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).