3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide

C20H24BrN5O4S — CID 58891379

About 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide

3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (PubChem CID 58891379) has the molecular formula C20H24BrN5O4S and a molecular weight of 510.41 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
• PubChem CID: 58891379
• Molecular Formula: C20H24BrN5O4S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.07
• IUPAC Name: 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
• SMILES: CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3ccc(C)o3)c2)ncc1Br
• InChI: InChI=1S/C20H24BrN5O4S/c1-3-14(12-27)24-19-18(21)11-22-20(26-19)25-15-5-4-6-17(9-15)31(28,29)23-10-16-8-7-13(2)30-16/h4-9,11,14,23,27H,3,10,12H2,1-2H3,(H2,22,24,25,26)/t14-/m1/s1
• InChIKey: OMQITYLLWBUKKU-CQSZACIVSA-N
• XLogP: 3.55
• TPSA: 129.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?

The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (CID 58891379) is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?

The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3ccc(C)o3)c2)ncc1Br.

What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?

The InChIKey is OMQITYLLWBUKKU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24BrN5O4S/c1-3-14(12-27)24-19-18(21)11-22-20(26-19)25-15-5-4-6-17(9-15)31(28,29)23-10-16-8-7-13(2)30-16/h4-9,11,14,23,27H,3,10,12H2,1-2H3,(H2,22,24,25,26)/t14-/m1/s1.

What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?

3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide has a molecular weight of 510.41 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 58891379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).