1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea

C26H28N6O3S2 — CID 91460178

About 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea

1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea (PubChem CID 91460178) has the molecular formula C26H28N6O3S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea
• PubChem CID: 91460178
• Molecular Formula: C26H28N6O3S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea
• SMILES: C=S(=O)(NC(=O)Nc1ccc(C)cc1)c1ccc(Nc2ncc(-c3cccs3)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C26H28N6O3S2/c1-17-6-8-20(9-7-17)30-26(34)32-37(3,35)21-12-10-19(11-13-21)29-25-27-15-22(23-5-4-14-36-23)24(31-25)28-18(2)16-33/h4-15,18,33H,3,16H2,1-2H3,(H2,27,28,29,31)(H2,30,32,34,35)/t18-,37?/m1/s1
• InChIKey: WGPQUGYXDXJXTE-RPLKYZAMSA-N
• XLogP: 4.86
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea (CID 91460178) is 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea is C=S(=O)(NC(=O)Nc1ccc(C)cc1)c1ccc(Nc2ncc(-c3cccs3)c(N[C@H](C)CO)n2)cc1.

What is the InChIKey of 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea?

The InChIKey is WGPQUGYXDXJXTE-RPLKYZAMSA-N. The full InChI is InChI=1S/C26H28N6O3S2/c1-17-6-8-20(9-7-17)30-26(34)32-37(3,35)21-12-10-19(11-13-21)29-25-27-15-22(23-5-4-14-36-23)24(31-25)28-18(2)16-33/h4-15,18,33H,3,16H2,1-2H3,(H2,27,28,29,31)(H2,30,32,34,35)/t18-,37?/m1/s1.

What are the key properties of 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea?

1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea has a molecular weight of 536.68 g/mol, XLogP of 4.86, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 91460178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).