4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C₂₇H₂₆N₆ — CID 118894238

About 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 118894238) has the molecular formula C₂₇H₂₆N₆ and a molecular weight of 434.55 g/mol. Its IUPAC name is 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

• Compound Name: 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
• PubChem CID: 118894238
• Molecular Formula: C₂₇H₂₆N₆
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.22
• IUPAC Name: 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
• SMILES: C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cn1
• InChI: InChI=1S/C27H26N6/c1-18-6-5-7-19(2)33(18)26-11-10-20(14-29-26)21-15-30-27-24(16-31-32(27)17-21)22-12-13-28-25-9-4-3-8-23(22)25/h3-4,8-19H,5-7H2,1-2H3/t18-,19+
• InChIKey: WXKAFRCEAVWSAW-KDURUIRLSA-N
• XLogP: 5.77
• TPSA: 59.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

The IUPAC name of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 118894238) is 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

What is the SMILES notation for 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

The canonical SMILES for 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cn1.

What is the InChIKey of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

The InChIKey is WXKAFRCEAVWSAW-KDURUIRLSA-N. The full InChI is InChI=1S/C27H26N6/c1-18-6-5-7-19(2)33(18)26-11-10-20(14-29-26)21-15-30-27-24(16-31-32(27)17-21)22-12-13-28-25-9-4-3-8-23(22)25/h3-4,8-19H,5-7H2,1-2H3/t18-,19+.

What are the key properties of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?

4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 434.55 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 118894238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118894238 — identifiers, structure, computed properties (public domain)

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