tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate

C24H27N7O3 — CID 23570387

IUPACtert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-11-9-29(10-12-30)17-7-4-6-16(14-17)18-15-20-27-21(19-8-5-13-33-19)28-31(20)22(25)26-18/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26)
InChIKeyGKLYMUYQJHOIPF-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate (PubChem CID 23570387) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
PubChem CID23570387
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nametert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-11-9-29(10-12-30)17-7-4-6-16(14-17)18-15-20-27-21(19-8-5-13-33-19)28-31(20)22(25)26-18/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26)
InChIKeyGKLYMUYQJHOIPF-UHFFFAOYSA-N
XLogP3.69
TPSA115.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate (CID 23570387) is tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is GKLYMUYQJHOIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-11-9-29(10-12-30)17-7-4-6-16(14-17)18-15-20-27-21(19-8-5-13-33-19)28-31(20)22(25)26-18/h4-8,13-15H,9-12H2,1-3H3,(H2,25,26).
What are the key properties of tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 23570387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).