9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C₃₂H₃₈ClN₉O₂ — CID 169253873

About 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253873) has the molecular formula C₃₂H₃₈ClN₉O₂ and a molecular weight of 616.17 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 169253873
• Molecular Formula: C₃₂H₃₈ClN₉O₂
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.28
• IUPAC Name: 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C)c2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)CN(C)C)CC1
• InChI: InChI=1S/C32H38ClN9O2/c1-19-13-23(20(2)36-26-7-8-27(33)37-30(26)21-15-34-39(5)17-21)29-24(14-19)32(44)40(6)31-25(29)16-35-42(31)22-9-11-41(12-10-22)28(43)18-38(3)4/h7-8,13-17,20,22,36H,9-12,18H2,1-6H3
• InChIKey: JRIYAPPBPJNRAP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 106.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253873) is 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

What is the SMILES notation for 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The canonical SMILES for 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C)c2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)CN(C)C)CC1.

What is the InChIKey of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The InChIKey is JRIYAPPBPJNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN9O2/c1-19-13-23(20(2)36-26-7-8-27(33)37-30(26)21-15-34-39(5)17-21)29-24(14-19)32(44)40(6)31-25(29)16-35-42(31)22-9-11-41(12-10-22)28(43)18-38(3)4/h7-8,13-17,20,22,36H,9-12,18H2,1-6H3.

What are the key properties of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 616.17 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169253873 — identifiers, structure, computed properties (public domain)

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