1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone

C22H25FN6O3 — CID 138515996

IUPAC1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H25FN6O3/c1-31-12-20(30)28-7-4-14(5-8-28)16-10-24-22(29-13-26-27-21(16)29)25-11-17-15-6-9-32-19(15)3-2-18(17)23/h2-3,10,13-14H,4-9,11-12H2,1H3,(H,24,25)
InChIKeyKBVRROZEVYSAPB-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.16
Rot. Bonds6

About 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 138515996) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID138515996
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H25FN6O3/c1-31-12-20(30)28-7-4-14(5-8-28)16-10-24-22(29-13-26-27-21(16)29)25-11-17-15-6-9-32-19(15)3-2-18(17)23/h2-3,10,13-14H,4-9,11-12H2,1H3,(H,24,25)
InChIKeyKBVRROZEVYSAPB-UHFFFAOYSA-N
XLogP2.16
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone (CID 138515996) is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is KBVRROZEVYSAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-31-12-20(30)28-7-4-14(5-8-28)16-10-24-22(29-13-26-27-21(16)29)25-11-17-15-6-9-32-19(15)3-2-18(17)23/h2-3,10,13-14H,4-9,11-12H2,1H3,(H,24,25).
What are the key properties of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 440.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 138515996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).