tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

C25H29FN6O3 — CID 138516352

IUPACtert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H29FN6O3/c1-25(2,3)35-24(33)31-10-4-5-16(8-11-31)18-13-27-23(32-15-29-30-22(18)32)28-14-19-17-9-12-34-21(17)7-6-20(19)26/h5-7,13,15H,4,8-12,14H2,1-3H3,(H,27,28)
InChIKeySEPPRLZJEBXKFM-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 138516352) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID138516352
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Nametert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H29FN6O3/c1-25(2,3)35-24(33)31-10-4-5-16(8-11-31)18-13-27-23(32-15-29-30-22(18)32)28-14-19-17-9-12-34-21(17)7-6-20(19)26/h5-7,13,15H,4,8-12,14H2,1-3H3,(H,27,28)
InChIKeySEPPRLZJEBXKFM-UHFFFAOYSA-N
XLogP4.22
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-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

Related Compounds

Mak-683
CID 121412508
US9580437, Example 11
CID 121432925
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 162368300
US9580437, Example 12
CID 121433042
US11091495, Example 228
CID 152324986
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 168268908
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168270399
US9580437, Example 44
CID 121412518
US9580437, Example 16
CID 121432827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 138516352) is tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is SEPPRLZJEBXKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-25(2,3)35-24(33)31-10-4-5-16(8-11-31)18-13-27-23(32-15-29-30-22(18)32)28-14-19-17-9-12-34-21(17)7-6-20(19)26/h5-7,13,15H,4,8-12,14H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 4.22, 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-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 138516352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).