[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-methylpiperidin-4-yl)methanone

C26H30FN7O2 — CID 138515991

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-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1
InChIInChI=1S/C26H30FN7O2/c1-32-9-4-18(5-10-32)25(35)33-11-6-17(7-12-33)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)3-2-22(21)27/h2-3,6,14,16,18H,4-5,7-13,15H2,1H3,(H,28,29)
InChIKeyKDFJGLAXMGBWCH-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.77
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]-(1-methylpiperidin-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-methylpiperidin-4-yl)methanone (PubChem CID 138515991) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 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-methylpiperidin-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-methylpiperidin-4-yl)methanone
PubChem CID138515991
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
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-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1
InChIInChI=1S/C26H30FN7O2/c1-32-9-4-18(5-10-32)25(35)33-11-6-17(7-12-33)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)3-2-22(21)27/h2-3,6,14,16,18H,4-5,7-13,15H2,1H3,(H,28,29)
InChIKeyKDFJGLAXMGBWCH-UHFFFAOYSA-N
XLogP2.77
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.77
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]-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methanone (CID 138515991) 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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)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-methylpiperidin-4-yl)methanone?
The InChIKey is KDFJGLAXMGBWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-32-9-4-18(5-10-32)25(35)33-11-6-17(7-12-33)20-14-28-26(34-16-30-31-24(20)34)29-15-21-19-8-13-36-23(19)3-2-22(21)27/h2-3,6,14,16,18H,4-5,7-13,15H2,1H3,(H,28,29).
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-methylpiperidin-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-methylpiperidin-4-yl)methanone has a molecular weight of 491.57 g/mol, XLogP of 2.77, 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]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 138515991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).