8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C22H23FN6O2S — CID 155030909

IUPAC8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESO=S(C1CC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H23FN6O2S/c23-19-3-4-20-16(7-10-31-20)18(19)12-25-22-24-11-17(21-27-26-13-29(21)22)14-5-8-28(9-6-14)32(30)15-1-2-15/h3-5,11,13,15H,1-2,6-10,12H2,(H,24,25)
InChIKeyDLUVNRDLHXDXJP-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.73
Rot. Bonds6

About 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 155030909) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID155030909
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESO=S(C1CC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C22H23FN6O2S/c23-19-3-4-20-16(7-10-31-20)18(19)12-25-22-24-11-17(21-27-26-13-29(21)22)14-5-8-28(9-6-14)32(30)15-1-2-15/h3-5,11,13,15H,1-2,6-10,12H2,(H,24,25)
InChIKeyDLUVNRDLHXDXJP-UHFFFAOYSA-N
XLogP2.73
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 155030909) is 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is O=S(C1CC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is DLUVNRDLHXDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c23-19-3-4-20-16(7-10-31-20)18(19)12-25-22-24-11-17(21-27-26-13-29(21)22)14-5-8-28(9-6-14)32(30)15-1-2-15/h3-5,11,13,15H,1-2,6-10,12H2,(H,24,25).
What are the key properties of 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 454.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 155030909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).