4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile

C30H39N7O3 — CID 118053266

About 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile

4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 118053266) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 118053266
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: Cc1cc(-c2nc(C#N)nc3c2ccn3C)cnc1OCC1CCN(C(=O)C2CCN(CC(C)(C)O)CC2)CC1
• InChI: InChI=1S/C30H39N7O3/c1-20-15-23(26-24-9-10-35(4)27(24)34-25(16-31)33-26)17-32-28(20)40-18-21-5-13-37(14-6-21)29(38)22-7-11-36(12-8-22)19-30(2,3)39/h9-10,15,17,21-22,39H,5-8,11-14,18-19H2,1-4H3
• InChIKey: BHVDXHGFCQCBJA-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 120.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 118053266) is 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile is Cc1cc(-c2nc(C#N)nc3c2ccn3C)cnc1OCC1CCN(C(=O)C2CCN(CC(C)(C)O)CC2)CC1.

What is the InChIKey of 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is BHVDXHGFCQCBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-20-15-23(26-24-9-10-35(4)27(24)34-25(16-31)33-26)17-32-28(20)40-18-21-5-13-37(14-6-21)29(38)22-7-11-36(12-8-22)19-30(2,3)39/h9-10,15,17,21-22,39H,5-8,11-14,18-19H2,1-4H3.

What are the key properties of 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile?

4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 545.69 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[1-[1-(2-hydroxy-2-methylpropyl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118053266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).