[5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone

C23H25N7O3S2 — CID 135129236

About [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone

[5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 135129236) has the molecular formula C23H25N7O3S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone
• PubChem CID: 135129236
• Molecular Formula: C23H25N7O3S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.15
• IUPAC Name: [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)N5CCSCC5)cs4)nc(O[C@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C23H25N7O3S2/c1-28-12-16(11-24-28)30-4-2-18-20(30)21(33-17-3-7-32-13-17)27-23(25-18)26-19-10-15(14-35-19)22(31)29-5-8-34-9-6-29/h2,4,10-12,14,17H,3,5-9,13H2,1H3,(H,25,26,27)/t17-/m0/s1
• InChIKey: CMCCFZRMKDAHAA-KRWDZBQOSA-N
• XLogP: 3.32
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone?

The IUPAC name of [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone (CID 135129236) is [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone.

What is the SMILES notation for [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone?

The canonical SMILES for [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)N5CCSCC5)cs4)nc(O[C@H]4CCOC4)c32)cn1.

What is the InChIKey of [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone?

The InChIKey is CMCCFZRMKDAHAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N7O3S2/c1-28-12-16(11-24-28)30-4-2-18-20(30)21(33-17-3-7-32-13-17)27-23(25-18)26-19-10-15(14-35-19)22(31)29-5-8-34-9-6-29/h2,4,10-12,14,17H,3,5-9,13H2,1H3,(H,25,26,27)/t17-/m0/s1.

What are the key properties of [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone?

[5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 511.63 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 135129236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).