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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-[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
SMILESCCn1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3-c3ncn(C)n3)c2c2cn(C3CN(C)C3)nc21
InChIInChI=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
InChIKeyDIZKSIKRETXKFA-UHFFFAOYSA-N
MW532.05 g/mol
LogP4.18
Rot. Bonds6

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 Name9-[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 CID169253921
Molecular FormulaC27H30ClN9O
Molecular Weight532.05 g/mol
Exact Mass531.23
IUPAC Name9-[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
SMILESCCn1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3-c3ncn(C)n3)c2c2cn(C3CN(C)C3)nc21
InChIInChI=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
InChIKeyDIZKSIKRETXKFA-UHFFFAOYSA-N
XLogP4.18
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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