5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

C₂₁H₂₀F₃N₇O₃S — CID 154827167

About 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (PubChem CID 154827167) has the molecular formula C₂₁H₂₀F₃N₇O₃S and a molecular weight of 507.50 g/mol. Its IUPAC name is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
• PubChem CID: 154827167
• Molecular Formula: C₂₁H₂₀F₃N₇O₃S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.13
• IUPAC Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCC(F)(F)F)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C21H20F3N7O3S/c1-30-8-13(7-26-30)31-4-2-15-17(31)19(34-14-3-5-33-9-14)29-20(27-15)28-16-6-12(10-35-16)18(32)25-11-21(22,23)24/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,25,32)(H,27,28,29)/t14-/m1/s1
• InChIKey: WNVZFEFJQGQFOL-CQSZACIVSA-N
• XLogP: 3.42
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?

The IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (CID 154827167) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.

What is the SMILES notation for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?

The canonical SMILES for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NCC(F)(F)F)cs4)nc(O[C@@H]4CCOC4)c32)cn1.

What is the InChIKey of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?

The InChIKey is WNVZFEFJQGQFOL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F3N7O3S/c1-30-8-13(7-26-30)31-4-2-15-17(31)19(34-14-3-5-33-9-14)29-20(27-15)28-16-6-12(10-35-16)18(32)25-11-21(22,23)24/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,25,32)(H,27,28,29)/t14-/m1/s1.

What are the key properties of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is sourced from PubChem (CID 154827167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154827167 — identifiers, structure, computed properties (public domain)

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