[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone

C25H27FN6O3 — CID 138516301

IUPAC[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H27FN6O3/c26-21-1-2-22-18(7-12-35-22)20(21)14-28-25-27-13-19(23-30-29-15-32(23)25)16-3-8-31(9-4-16)24(33)17-5-10-34-11-6-17/h1-3,13,15,17H,4-12,14H2,(H,27,28)
InChIKeyODFHOFSFQGNLAQ-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.85
Rot. Bonds5

About [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone

[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone (PubChem CID 138516301) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone
PubChem CID138516301
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H27FN6O3/c26-21-1-2-22-18(7-12-35-22)20(21)14-28-25-27-13-19(23-30-29-15-32(23)25)16-3-8-31(9-4-16)24(33)17-5-10-34-11-6-17/h1-3,13,15,17H,4-12,14H2,(H,27,28)
InChIKeyODFHOFSFQGNLAQ-UHFFFAOYSA-N
XLogP2.85
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone (CID 138516301) is [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is ODFHOFSFQGNLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c26-21-1-2-22-18(7-12-35-22)20(21)14-28-25-27-13-19(23-30-29-15-32(23)25)16-3-8-31(9-4-16)24(33)17-5-10-34-11-6-17/h1-3,13,15,17H,4-12,14H2,(H,27,28).
What are the key properties of [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone?
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 478.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 138516301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).