tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate

C25H30N6O3 — CID 176913164

IUPACtert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N)c(OCc4ccncc4)n3)cc2)CC1
InChIInChI=1S/C25H30N6O3/c1-25(2,3)34-24(32)31-14-12-30(13-15-31)20-6-4-19(5-7-20)21-16-28-22(26)23(29-21)33-17-18-8-10-27-11-9-18/h4-11,16H,12-15,17H2,1-3H3,(H2,26,28)
InChIKeyYDYLVIBRKDWKTF-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 176913164) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID176913164
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Nametert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N)c(OCc4ccncc4)n3)cc2)CC1
InChIInChI=1S/C25H30N6O3/c1-25(2,3)34-24(32)31-14-12-30(13-15-31)20-6-4-19(5-7-20)21-16-28-22(26)23(29-21)33-17-18-8-10-27-11-9-18/h4-11,16H,12-15,17H2,1-3H3,(H2,26,28)
InChIKeyYDYLVIBRKDWKTF-UHFFFAOYSA-N
XLogP3.76
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(2-methyl-4-pyridinyl)methoxy]pyrazin-2-amine
CID 176913126
5-[4-(4-methylpiperazin-1-yl)phenyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrazin-2-amine
CID 176913138
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate (CID 176913164) is tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N)c(OCc4ccncc4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is YDYLVIBRKDWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-25(2,3)34-24(32)31-14-12-30(13-15-31)20-6-4-19(5-7-20)21-16-28-22(26)23(29-21)33-17-18-8-10-27-11-9-18/h4-11,16H,12-15,17H2,1-3H3,(H2,26,28).
What are the key properties of tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-amino-6-(pyridin-4-ylmethoxy)pyrazin-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176913164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).