[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]-[1-(oxan-4-yl)piperidin-4-yl]methanone

C30H36FN7O3 — CID 138516252

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]-[1-(oxan-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C2CCOCC2)CC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C30H36FN7O3/c31-26-1-2-27-23(9-16-41-27)25(26)18-33-30-32-17-24(28-35-34-19-38(28)30)20-3-12-37(13-4-20)29(39)21-5-10-36(11-6-21)22-7-14-40-15-8-22/h1-3,17,19,21-22H,4-16,18H2,(H,32,33)
InChIKeyDHKMOQLPEZTMOS-UHFFFAOYSA-N
MW561.66 g/mol
LogP3.32
Rot. Bonds6

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]-[1-(oxan-4-yl)piperidin-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]-[1-(oxan-4-yl)piperidin-4-yl]methanone (PubChem CID 138516252) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 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]-[1-(oxan-4-yl)piperidin-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]-[1-(oxan-4-yl)piperidin-4-yl]methanone
PubChem CID138516252
Molecular FormulaC30H36FN7O3
Molecular Weight561.66 g/mol
Exact Mass561.29
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]-[1-(oxan-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C2CCOCC2)CC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C30H36FN7O3/c31-26-1-2-27-23(9-16-41-27)25(26)18-33-30-32-17-24(28-35-34-19-38(28)30)20-3-12-37(13-4-20)29(39)21-5-10-36(11-6-21)22-7-14-40-15-8-22/h1-3,17,19,21-22H,4-16,18H2,(H,32,33)
InChIKeyDHKMOQLPEZTMOS-UHFFFAOYSA-N
XLogP3.32
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-[1-(oxan-4-yl)piperidin-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]-[1-(oxan-4-yl)piperidin-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]-[1-(oxan-4-yl)piperidin-4-yl]methanone (CID 138516252) 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]-[1-(oxan-4-yl)piperidin-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]-[1-(oxan-4-yl)piperidin-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]-[1-(oxan-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(C2CCOCC2)CC1)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]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
The InChIKey is DHKMOQLPEZTMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3/c31-26-1-2-27-23(9-16-41-27)25(26)18-33-30-32-17-24(28-35-34-19-38(28)30)20-3-12-37(13-4-20)29(39)21-5-10-36(11-6-21)22-7-14-40-15-8-22/h1-3,17,19,21-22H,4-16,18H2,(H,32,33).
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]-[1-(oxan-4-yl)piperidin-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]-[1-(oxan-4-yl)piperidin-4-yl]methanone has a molecular weight of 561.66 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-[1-(oxan-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 138516252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).