N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C20H18N6O3S — CID 121432829

IUPACN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C20H18N6O3S/c1-30(27,28)18-6-5-14(9-21-18)16-11-23-20(26-12-24-25-19(16)26)22-10-13-3-2-4-17-15(13)7-8-29-17/h2-6,9,11-12H,7-8,10H2,1H3,(H,22,23)
InChIKeySKEJWSYZJDVPDG-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.14
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432829) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432829
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C20H18N6O3S/c1-30(27,28)18-6-5-14(9-21-18)16-11-23-20(26-12-24-25-19(16)26)22-10-13-3-2-4-17-15(13)7-8-29-17/h2-6,9,11-12H,7-8,10H2,1H3,(H,22,23)
InChIKeySKEJWSYZJDVPDG-UHFFFAOYSA-N
XLogP2.14
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432829) is N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CS(=O)(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is SKEJWSYZJDVPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-30(27,28)18-6-5-14(9-21-18)16-11-23-20(26-12-24-25-19(16)26)22-10-13-3-2-4-17-15(13)7-8-29-17/h2-6,9,11-12H,7-8,10H2,1H3,(H,22,23).
What are the key properties of N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 422.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).