9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one

C27H30ClN9O — CID 169253921

About 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one (PubChem CID 169253921) has the molecular formula C27H30ClN9O and a molecular weight of 532.05 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one
• PubChem CID: 169253921
• Molecular Formula: C27H30ClN9O
• Molecular Weight: 532.05 g/mol
• Exact Mass: 531.23
• IUPAC Name: 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one
• SMILES: CCn1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3-c3ncn(C)n3)c2c2cn(C3CN(C)C3)nc21
• InChI: InChI=1S/C27H30ClN9O/c1-6-36-26-20(13-37(33-26)17-11-34(4)12-17)23-18(9-15(2)10-19(23)27(36)38)16(3)30-21-7-8-22(28)31-24(21)25-29-14-35(5)32-25/h7-10,13-14,16-17,30H,6,11-12H2,1-5H3
• InChIKey: DIZKSIKRETXKFA-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.05
LogP ≤ 5	4.18
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-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one (CID 169253921) is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one.

What is the SMILES notation for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one?

The canonical SMILES for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one is CCn1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3-c3ncn(C)n3)c2c2cn(C3CN(C)C3)nc21.

What is the InChIKey of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one?

The InChIKey is DIZKSIKRETXKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O/c1-6-36-26-20(13-37(33-26)17-11-34(4)12-17)23-18(9-15(2)10-19(23)27(36)38)16(3)30-21-7-8-22(28)31-24(21)25-29-14-35(5)32-25/h7-10,13-14,16-17,30H,6,11-12H2,1-5H3.

What are the key properties of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one?

9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one has a molecular weight of 532.05 g/mol, XLogP of 4.18, 6 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-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).