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

C₂₃H₂₅N₇O₄S — CID 154827175

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

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxolan-3-yl)thiophene-3-carboxamide (PubChem CID 154827175) has the molecular formula C₂₃H₂₅N₇O₄S and a molecular weight of 495.57 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-(oxolan-3-yl)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-(oxolan-3-yl)thiophene-3-carboxamide
• PubChem CID: 154827175
• Molecular Formula: C₂₃H₂₅N₇O₄S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.17
• IUPAC Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxolan-3-yl)thiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CCOC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C23H25N7O4S/c1-29-10-16(9-24-29)30-5-2-18-20(30)22(34-17-4-7-33-12-17)28-23(26-18)27-19-8-14(13-35-19)21(31)25-15-3-6-32-11-15/h2,5,8-10,13,15,17H,3-4,6-7,11-12H2,1H3,(H,25,31)(H,26,27,28)/t15?,17-/m1/s1
• InChIKey: ACVPBSIJIKNVTJ-OMOCHNIRSA-N
• XLogP: 2.65
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(oxolan-3-yl)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-(oxolan-3-yl)thiophene-3-carboxamide (CID 154827175) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxolan-3-yl)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-(oxolan-3-yl)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-(oxolan-3-yl)thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CCOC5)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-(oxolan-3-yl)thiophene-3-carboxamide?

The InChIKey is ACVPBSIJIKNVTJ-OMOCHNIRSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-29-10-16(9-24-29)30-5-2-18-20(30)22(34-17-4-7-33-12-17)28-23(26-18)27-19-8-14(13-35-19)21(31)25-15-3-6-32-11-15/h2,5,8-10,13,15,17H,3-4,6-7,11-12H2,1H3,(H,25,31)(H,26,27,28)/t15?,17-/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-(oxolan-3-yl)thiophene-3-carboxamide?

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(oxolan-3-yl)thiophene-3-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-(oxolan-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 154827175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154827175 — identifiers, structure, computed properties (public domain)

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