2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C25H27FN8O2 — CID 135342768

About 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342768) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342768
• Molecular Formula: C25H27FN8O2
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.22
• IUPAC Name: 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: COCCN1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/C25H27FN8O2/c1-14-18(10-29-12-20(14)27)17-7-15-8-21(30-11-19(15)25(28)24(17)26)31-22-9-16-3-4-33(5-6-36-2)23(35)13-34(16)32-22/h7-12H,3-6,13,27-28H2,1-2H3,(H,30,31,32)
• InChIKey: CPLQZUDZPNOPOO-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 137.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342768) is 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

What is the SMILES notation for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The canonical SMILES for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is COCCN1CCc2cc(Nc3cc4cc(-c5cncc(N)c5C)c(F)c(N)c4cn3)nn2CC1=O.

What is the InChIKey of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is CPLQZUDZPNOPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-14-18(10-29-12-20(14)27)17-7-15-8-21(30-11-19(15)25(28)24(17)26)31-22-9-16-3-4-33(5-6-36-2)23(35)13-34(16)32-22/h7-12H,3-6,13,27-28H2,1-2H3,(H,30,31,32).

What are the key properties of 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 490.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2-methoxyethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).