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

C₂₄H₂₈N₈O₃S — CID 154827174

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

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylthiophene-3-carboxamide (PubChem CID 154827174) has the molecular formula C₂₄H₂₈N₈O₃S and a molecular weight of 508.61 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-piperidin-4-ylthiophene-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-piperidin-4-ylthiophene-3-carboxamide
• PubChem CID: 154827174
• Molecular Formula: C₂₄H₂₈N₈O₃S
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.20
• IUPAC Name: 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylthiophene-3-carboxamide
• SMILES: Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CCNCC5)cs4)nc(O[C@@H]4CCOC4)c32)cn1
• InChI: InChI=1S/C24H28N8O3S/c1-31-12-17(11-26-31)32-8-4-19-21(32)23(35-18-5-9-34-13-18)30-24(28-19)29-20-10-15(14-36-20)22(33)27-16-2-6-25-7-3-16/h4,8,10-12,14,16,18,25H,2-3,5-7,9,13H2,1H3,(H,27,33)(H,28,29,30)/t18-/m1/s1
• InChIKey: IRQBHTYBGZMTIF-GOSISDBHSA-N
• XLogP: 2.61
• TPSA: 120.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
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-piperidin-4-ylthiophene-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-piperidin-4-ylthiophene-3-carboxamide (CID 154827174) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylthiophene-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-piperidin-4-ylthiophene-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-piperidin-4-ylthiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Nc4cc(C(=O)NC5CCNCC5)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-piperidin-4-ylthiophene-3-carboxamide?

The InChIKey is IRQBHTYBGZMTIF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N8O3S/c1-31-12-17(11-26-31)32-8-4-19-21(32)23(35-18-5-9-34-13-18)30-24(28-19)29-20-10-15(14-36-20)22(33)27-16-2-6-25-7-3-16/h4,8,10-12,14,16,18,25H,2-3,5-7,9,13H2,1H3,(H,27,33)(H,28,29,30)/t18-/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-piperidin-4-ylthiophene-3-carboxamide?

5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylthiophene-3-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 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-piperidin-4-ylthiophene-3-carboxamide is sourced from PubChem (CID 154827174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154827174 — identifiers, structure, computed properties (public domain)

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