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

C22H24FN7O — CID 121432908

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

8-(3,5-dimethyl-1-propan-2-ylpyrazol-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 121432908) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 8-(3,5-dimethyl-1-propan-2-ylpyrazol-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 Name: 8-(3,5-dimethyl-1-propan-2-ylpyrazol-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: 121432908
• Molecular Formula: C22H24FN7O
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.20
• IUPAC Name: 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: Cc1nn(C(C)C)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
• InChI: InChI=1S/C22H24FN7O/c1-12(2)30-14(4)20(13(3)28-30)17-10-25-22(29-11-26-27-21(17)29)24-9-16-15-7-8-31-19(15)6-5-18(16)23/h5-6,10-12H,7-9H2,1-4H3,(H,24,25)
• InChIKey: DJPYZFQNPFZTDU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432908) is 8-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1nn(C(C)C)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.

What is the InChIKey of 8-(3,5-dimethyl-1-propan-2-ylpyrazol-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 DJPYZFQNPFZTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-12(2)30-14(4)20(13(3)28-30)17-10-25-22(29-11-26-27-21(17)29)24-9-16-15-7-8-31-19(15)6-5-18(16)23/h5-6,10-12H,7-9H2,1-4H3,(H,24,25).

What are the key properties of 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

8-(3,5-dimethyl-1-propan-2-ylpyrazol-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 421.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-dimethyl-1-propan-2-ylpyrazol-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 121432908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).