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

C23H25N7O3 — CID 23570367

IUPACpropan-2-yl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1
InChIInChI=1S/C23H25N7O3/c1-15(2)33-23(31)29-10-8-28(9-11-29)17-6-3-5-16(13-17)18-14-20-26-21(19-7-4-12-32-19)27-30(20)22(24)25-18/h3-7,12-15H,8-11H2,1-2H3,(H2,24,25)
InChIKeyXMXWLFOGYFIRKF-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.30
Rot. Bonds4

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

propan-2-yl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate (PubChem CID 23570367) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
PubChem CID23570367
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Namepropan-2-yl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1
InChIInChI=1S/C23H25N7O3/c1-15(2)33-23(31)29-10-8-28(9-11-29)17-6-3-5-16(13-17)18-14-20-26-21(19-7-4-12-32-19)27-30(20)22(24)25-18/h3-7,12-15H,8-11H2,1-2H3,(H2,24,25)
InChIKeyXMXWLFOGYFIRKF-UHFFFAOYSA-N
XLogP3.30
TPSA115.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate (CID 23570367) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1.
What is the InChIKey of propan-2-yl 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 XMXWLFOGYFIRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-15(2)33-23(31)29-10-8-28(9-11-29)17-6-3-5-16(13-17)18-14-20-26-21(19-7-4-12-32-19)27-30(20)22(24)25-18/h3-7,12-15H,8-11H2,1-2H3,(H2,24,25).
What are the key properties of propan-2-yl 4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
propan-2-yl 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 447.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 23570367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).