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

C26H25FN6O3S — CID 155064948

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1
InChIInChI=1S/C26H25FN6O3S/c1-17-2-4-19(5-3-17)37(34,35)32-11-8-18(9-12-32)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-36-24(20)7-6-23(22)27/h2-8,14,16H,9-13,15H2,1H3,(H,28,29)
InChIKeyFNOJLACFKLOHLN-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.60
Rot. Bonds6

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 155064948) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID155064948
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1
InChIInChI=1S/C26H25FN6O3S/c1-17-2-4-19(5-3-17)37(34,35)32-11-8-18(9-12-32)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-36-24(20)7-6-23(22)27/h2-8,14,16H,9-13,15H2,1H3,(H,28,29)
InChIKeyFNOJLACFKLOHLN-UHFFFAOYSA-N
XLogP3.60
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 155064948) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)cc1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is FNOJLACFKLOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-17-2-4-19(5-3-17)37(34,35)32-11-8-18(9-12-32)21-14-28-26(33-16-30-31-25(21)33)29-15-22-20-10-13-36-24(20)7-6-23(22)27/h2-8,14,16H,9-13,15H2,1H3,(H,28,29).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 520.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 155064948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).