5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide

C21H26BrN5O3S — CID 143277216

About 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide

5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide (PubChem CID 143277216) has the molecular formula C21H26BrN5O3S and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

• Compound Name: 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide
• PubChem CID: 143277216
• Molecular Formula: C21H26BrN5O3S
• Molecular Weight: 508.44 g/mol
• Exact Mass: 507.09
• IUPAC Name: 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide
• SMILES: C[C@H](CO)Nc1nc(NC2=CC=CC(S(=O)(=O)NCCc3ccccc3)C2)ncc1Br
• InChI: InChI=1S/C21H26BrN5O3S/c1-15(14-28)25-20-19(22)13-23-21(27-20)26-17-8-5-9-18(12-17)31(29,30)24-11-10-16-6-3-2-4-7-16/h2-9,13,15,18,24,28H,10-12,14H2,1H3,(H2,23,25,26,27)/t15-,18?/m1/s1
• InChIKey: LKLPNTPYGBJCHF-NNJIEVJOSA-N
• XLogP: 2.82
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide?

The IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide (CID 143277216) is 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide.

What is the SMILES notation for 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide?

The canonical SMILES for 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide is C[C@H](CO)Nc1nc(NC2=CC=CC(S(=O)(=O)NCCc3ccccc3)C2)ncc1Br.

What is the InChIKey of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide?

The InChIKey is LKLPNTPYGBJCHF-NNJIEVJOSA-N. The full InChI is InChI=1S/C21H26BrN5O3S/c1-15(14-28)25-20-19(22)13-23-21(27-20)26-17-8-5-9-18(12-17)31(29,30)24-11-10-16-6-3-2-4-7-16/h2-9,13,15,18,24,28H,10-12,14H2,1H3,(H2,23,25,26,27)/t15-,18?/m1/s1.

What are the key properties of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide?

5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 508.44 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-phenylethyl)cyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 143277216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).