N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide

C23H28N6O4S2 — CID 91216666

About N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide

N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide (PubChem CID 91216666) has the molecular formula C23H28N6O4S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide
• PubChem CID: 91216666
• Molecular Formula: C23H28N6O4S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide
• SMILES: C=S(=O)(NC(=O)N1CCOCC1)c1ccc(Nc2ncc(-c3cccs3)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C23H28N6O4S2/c1-16(15-30)25-21-19(20-4-3-13-34-20)14-24-22(27-21)26-17-5-7-18(8-6-17)35(2,32)28-23(31)29-9-11-33-12-10-29/h3-8,13-14,16,30H,2,9-12,15H2,1H3,(H,28,31,32)(H2,24,25,26,27)/t16-,35?/m1/s1
• InChIKey: MVZDXSRISJECHT-JKEGAWOSSA-N
• XLogP: 2.77
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide (CID 91216666) is N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide is C=S(=O)(NC(=O)N1CCOCC1)c1ccc(Nc2ncc(-c3cccs3)c(N[C@H](C)CO)n2)cc1.

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

The InChIKey is MVZDXSRISJECHT-JKEGAWOSSA-N. The full InChI is InChI=1S/C23H28N6O4S2/c1-16(15-30)25-21-19(20-4-3-13-34-20)14-24-22(27-21)26-17-5-7-18(8-6-17)35(2,32)28-23(31)29-9-11-33-12-10-29/h3-8,13-14,16,30H,2,9-12,15H2,1H3,(H,28,31,32)(H2,24,25,26,27)/t16-,35?/m1/s1.

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

N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]morpholine-4-carboxamide is sourced from PubChem (CID 91216666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).