2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine

C27H26FN9 — CID 137393052

About 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine

2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine (PubChem CID 137393052) has the molecular formula C27H26FN9 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine
• PubChem CID: 137393052
• Molecular Formula: C27H26FN9
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine
• SMILES: CCCCc1ccc(F)c(Cn2nc(-c3nc(N)c(/N=N/c4ccccc4)c(N)n3)c3cccnc32)c1
• InChI: InChI=1S/C27H26FN9/c1-2-3-8-17-12-13-21(28)18(15-17)16-37-27-20(11-7-14-31-27)22(36-37)26-32-24(29)23(25(30)33-26)35-34-19-9-5-4-6-10-19/h4-7,9-15H,2-3,8,16H2,1H3,(H4,29,30,32,33)/b35-34+
• InChIKey: BXMZPWRYTSGRMR-XAHDOWKMSA-N
• XLogP: 6.00
• TPSA: 133.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?

The IUPAC name of 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine (CID 137393052) is 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine is CCCCc1ccc(F)c(Cn2nc(-c3nc(N)c(/N=N/c4ccccc4)c(N)n3)c3cccnc32)c1.

What is the InChIKey of 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?

The InChIKey is BXMZPWRYTSGRMR-XAHDOWKMSA-N. The full InChI is InChI=1S/C27H26FN9/c1-2-3-8-17-12-13-21(28)18(15-17)16-37-27-20(11-7-14-31-27)22(36-37)26-32-24(29)23(25(30)33-26)35-34-19-9-5-4-6-10-19/h4-7,9-15H,2-3,8,16H2,1H3,(H4,29,30,32,33)/b35-34+.

What are the key properties of 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine?

2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine has a molecular weight of 495.57 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-butyl-2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine is sourced from PubChem (CID 137393052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).