[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone

C22H20N6O2 — CID 138516108

IUPAC[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C22H20N6O2/c29-21(17-5-2-1-3-6-17)27-10-8-16(9-11-27)19-14-24-22(28-15-25-26-20(19)28)23-13-18-7-4-12-30-18/h1-8,12,14-15H,9-11,13H2,(H,23,24)
InChIKeyWSWAVUBNGPYQHJ-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.26
Rot. Bonds5

About [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone

[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone (PubChem CID 138516108) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone
PubChem CID138516108
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C22H20N6O2/c29-21(17-5-2-1-3-6-17)27-10-8-16(9-11-27)19-14-24-22(28-15-25-26-20(19)28)23-13-18-7-4-12-30-18/h1-8,12,14-15H,9-11,13H2,(H,23,24)
InChIKeyWSWAVUBNGPYQHJ-UHFFFAOYSA-N
XLogP3.26
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone?
The IUPAC name of [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone (CID 138516108) is [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1.
What is the InChIKey of [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone?
The InChIKey is WSWAVUBNGPYQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-21(17-5-2-1-3-6-17)27-10-8-16(9-11-27)19-14-24-22(28-15-25-26-20(19)28)23-13-18-7-4-12-30-18/h1-8,12,14-15H,9-11,13H2,(H,23,24).
What are the key properties of [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone?
[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone has a molecular weight of 400.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone is sourced from PubChem (CID 138516108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).