1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine

C40H38F2N12O2 — CID 90719732

IUPAC1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine
SMILESCC1CCCC(c2ncc(-c3nc(N(c4ccncc4)N(c4ncc(F)c(-c5cnc(C6CCCC(C)O6)[nH]5)n4)c4cncc5ccccc45)ncc3F)[nH]2)O1
InChIInChI=1S/C40H38F2N12O2/c1-23-7-5-11-33(55-23)37-45-20-30(49-37)35-28(41)18-47-39(51-35)53(26-13-15-43-16-14-26)54(32-22-44-17-25-9-3-4-10-27(25)32)40-48-19-29(42)36(52-40)31-21-46-38(50-31)34-12-6-8-24(2)56-34/h3-4,9-10,13-24,33-34H,5-8,11-12H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyJZQQTGFJQRKETB-UHFFFAOYSA-N
MW756.82 g/mol
LogP8.42
Rot. Bonds9

About 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine

1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine (PubChem CID 90719732) has the molecular formula C40H38F2N12O2 and a molecular weight of 756.82 g/mol. Its IUPAC name is 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine.

Molecular Properties

Compound Name1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine
PubChem CID90719732
Molecular FormulaC40H38F2N12O2
Molecular Weight756.82 g/mol
Exact Mass756.32
IUPAC Name1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine
SMILESCC1CCCC(c2ncc(-c3nc(N(c4ccncc4)N(c4ncc(F)c(-c5cnc(C6CCCC(C)O6)[nH]5)n4)c4cncc5ccccc45)ncc3F)[nH]2)O1
InChIInChI=1S/C40H38F2N12O2/c1-23-7-5-11-33(55-23)37-45-20-30(49-37)35-28(41)18-47-39(51-35)53(26-13-15-43-16-14-26)54(32-22-44-17-25-9-3-4-10-27(25)32)40-48-19-29(42)36(52-40)31-21-46-38(50-31)34-12-6-8-24(2)56-34/h3-4,9-10,13-24,33-34H,5-8,11-12H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyJZQQTGFJQRKETB-UHFFFAOYSA-N
XLogP8.42
TPSA159.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.82
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine?
The IUPAC name of 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine (CID 90719732) is 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine.
What is the SMILES notation for 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine?
The canonical SMILES for 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine is CC1CCCC(c2ncc(-c3nc(N(c4ccncc4)N(c4ncc(F)c(-c5cnc(C6CCCC(C)O6)[nH]5)n4)c4cncc5ccccc45)ncc3F)[nH]2)O1.
What is the InChIKey of 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine?
The InChIKey is JZQQTGFJQRKETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N12O2/c1-23-7-5-11-33(55-23)37-45-20-30(49-37)35-28(41)18-47-39(51-35)53(26-13-15-43-16-14-26)54(32-22-44-17-25-9-3-4-10-27(25)32)40-48-19-29(42)36(52-40)31-21-46-38(50-31)34-12-6-8-24(2)56-34/h3-4,9-10,13-24,33-34H,5-8,11-12H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine?
1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine has a molecular weight of 756.82 g/mol, XLogP of 8.42, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[5-fluoro-4-[2-(6-methyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-1-isoquinolin-4-yl-2-pyridin-4-ylhydrazine is sourced from PubChem (CID 90719732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).