acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane

C30H49N7O3 — CID 166528092

About acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane

acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane (PubChem CID 166528092) has the molecular formula C30H49N7O3 and a molecular weight of 555.77 g/mol. Its IUPAC name is acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane.

Molecular Properties

• Compound Name: acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane
• PubChem CID: 166528092
• Molecular Formula: C30H49N7O3
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.39
• IUPAC Name: acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane
• SMILES: CC.CC1CCOC1.CC=O.CCCCC(C)(C)C(CC)Oc1nn(C)cc1Nc1ncc2cc(C#N)[nH]c2n1
• InChI: InChI=1S/C21H29N7O.C5H10O.C2H4O.C2H6/c1-6-8-9-21(3,4)17(7-2)29-19-16(13-28(5)27-19)25-20-23-12-14-10-15(11-22)24-18(14)26-20;1-5-2-3-6-4-5;1-2-3;1-2/h10,12-13,17H,6-9H2,1-5H3,(H2,23,24,25,26);5H,2-4H2,1H3;2H,1H3;1-2H3
• InChIKey: ZAQFDJFBIOMBHW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 130.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane?

The IUPAC name of acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane (CID 166528092) is acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane.

What is the SMILES notation for acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane?

The canonical SMILES for acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane is CC.CC1CCOC1.CC=O.CCCCC(C)(C)C(CC)Oc1nn(C)cc1Nc1ncc2cc(C#N)[nH]c2n1.

What is the InChIKey of acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane?

The InChIKey is ZAQFDJFBIOMBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C5H10O.C2H4O.C2H6/c1-6-8-9-21(3,4)17(7-2)29-19-16(13-28(5)27-19)25-20-23-12-14-10-15(11-22)24-18(14)26-20;1-5-2-3-6-4-5;1-2-3;1-2/h10,12-13,17H,6-9H2,1-5H3,(H2,23,24,25,26);5H,2-4H2,1H3;2H,1H3;1-2H3.

What are the key properties of acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane?

acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane has a molecular weight of 555.77 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;2-[[3-(4,4-dimethyloctan-3-yloxy)-1-methylpyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carbonitrile;ethane;3-methyloxolane is sourced from PubChem (CID 166528092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).