tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H26N6O3 — CID 155030888

IUPACtert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3cccc4occc34)n3cnnc23)CC1
InChIInChI=1S/C24H26N6O3/c1-24(2,3)33-23(31)29-10-7-16(8-11-29)19-14-26-22(30-15-27-28-21(19)30)25-13-17-5-4-6-20-18(17)9-12-32-20/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,25,26)
InChIKeyLSPMPWXPEAEVGD-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155030888) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155030888
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Nametert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3cccc4occc34)n3cnnc23)CC1
InChIInChI=1S/C24H26N6O3/c1-24(2,3)33-23(31)29-10-7-16(8-11-29)19-14-26-22(30-15-27-28-21(19)30)25-13-17-5-4-6-20-18(17)9-12-32-20/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,25,26)
InChIKeyLSPMPWXPEAEVGD-UHFFFAOYSA-N
XLogP4.51
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155030888) is tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3cccc4occc34)n3cnnc23)CC1.
What is the InChIKey of tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LSPMPWXPEAEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,3)33-23(31)29-10-7-16(8-11-29)19-14-26-22(30-15-27-28-21(19)30)25-13-17-5-4-6-20-18(17)9-12-32-20/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155030888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).