2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile

C27H27ClN10O — CID 169253916

About 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile

2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile (PubChem CID 169253916) has the molecular formula C27H27ClN10O and a molecular weight of 543.04 g/mol. Its IUPAC name is 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile
• PubChem CID: 169253916
• Molecular Formula: C27H27ClN10O
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.21
• IUPAC Name: 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CN(CC#N)C1
• InChI: InChI=1S/C27H27ClN10O/c1-15-9-18(16(2)32-21-5-6-22(28)33-24(21)25-30-14-35(3)34-25)23-19(10-15)27(39)36(4)26-20(23)11-31-38(26)17-12-37(13-17)8-7-29/h5-6,9-11,14,16-17,32H,8,12-13H2,1-4H3
• InChIKey: NHFNQPFZFKCMGS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 122.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile?

The IUPAC name of 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile (CID 169253916) is 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CN(CC#N)C1.

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

The InChIKey is NHFNQPFZFKCMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN10O/c1-15-9-18(16(2)32-21-5-6-22(28)33-24(21)25-30-14-35(3)34-25)23-19(10-15)27(39)36(4)26-20(23)11-31-38(26)17-12-37(13-17)8-7-29/h5-6,9-11,14,16-17,32H,8,12-13H2,1-4H3.

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

2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile has a molecular weight of 543.04 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile is sourced from PubChem (CID 169253916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).