2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine

C25H34FN7O3S — CID 150807684

About 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine

2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine (PubChem CID 150807684) has the molecular formula C25H34FN7O3S and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
• PubChem CID: 150807684
• Molecular Formula: C25H34FN7O3S
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
• SMILES: CC1Cc2c(c(C3(N)N=CC=C(Nc4cn(C)nc4S(=O)(=O)C(C)C)N3)cc(F)c2C2CCNCC2)O1
• InChI: InChI=1S/C25H34FN7O3S/c1-14(2)37(34,35)24-20(13-33(4)32-24)30-21-7-10-29-25(27,31-21)18-12-19(26)22(16-5-8-28-9-6-16)17-11-15(3)36-23(17)18/h7,10,12-16,28,30-31H,5-6,8-9,11,27H2,1-4H3
• InChIKey: DKHYKFSYTVSLFE-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 135.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

The IUPAC name of 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine (CID 150807684) is 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine.

What is the SMILES notation for 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

The canonical SMILES for 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine is CC1Cc2c(c(C3(N)N=CC=C(Nc4cn(C)nc4S(=O)(=O)C(C)C)N3)cc(F)c2C2CCNCC2)O1.

What is the InChIKey of 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

The InChIKey is DKHYKFSYTVSLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7O3S/c1-14(2)37(34,35)24-20(13-33(4)32-24)30-21-7-10-29-25(27,31-21)18-12-19(26)22(16-5-8-28-9-6-16)17-11-15(3)36-23(17)18/h7,10,12-16,28,30-31H,5-6,8-9,11,27H2,1-4H3.

What are the key properties of 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine has a molecular weight of 531.66 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine is sourced from PubChem (CID 150807684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).