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

C21H17F2N5O — CID 121432863

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H17F2N5O/c1-12-8-13(22)2-3-14(12)17-10-25-21(28-11-26-27-20(17)28)24-9-16-15-6-7-29-19(15)5-4-18(16)23/h2-5,8,10-11H,6-7,9H2,1H3,(H,24,25)
InChIKeyWOZANJUBZZPSFE-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.92
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432863) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[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-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432863
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H17F2N5O/c1-12-8-13(22)2-3-14(12)17-10-25-21(28-11-26-27-20(17)28)24-9-16-15-6-7-29-19(15)5-4-18(16)23/h2-5,8,10-11H,6-7,9H2,1H3,(H,24,25)
InChIKeyWOZANJUBZZPSFE-UHFFFAOYSA-N
XLogP3.92
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-fluoro-2-methylphenyl)-[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-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432863) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[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-(4-fluoro-2-methylphenyl)-[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-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is WOZANJUBZZPSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-12-8-13(22)2-3-14(12)17-10-25-21(28-11-26-27-20(17)28)24-9-16-15-6-7-29-19(15)5-4-18(16)23/h2-5,8,10-11H,6-7,9H2,1H3,(H,24,25).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 393.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluoro-2-methylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).