N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C29H30F2N8 — CID 145038386

About N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145038386) has the molecular formula C29H30F2N8 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145038386
• Molecular Formula: C29H30F2N8
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.26
• IUPAC Name: N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(C(=C)c2c(N)ncc(-c3cncnc3)c2F)[nH]c1C
• InChI: InChI=1S/C29H30F2N8/c1-6-7-23(19-10-21(30)12-22(11-19)35-8-9-39(4)5)27-18(3)37-29(38-27)17(2)25-26(31)24(15-36-28(25)32)20-13-33-16-34-14-20/h6-7,10-16,35H,1-2,8-9H2,3-5H3,(H2,32,36)(H,37,38)/b23-7-
• InChIKey: MGDBQTOKZRWBLP-FINSYCMTSA-N
• XLogP: 5.08
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 145038386) is N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(C(=C)c2c(N)ncc(-c3cncnc3)c2F)[nH]c1C.

What is the InChIKey of N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is MGDBQTOKZRWBLP-FINSYCMTSA-N. The full InChI is InChI=1S/C29H30F2N8/c1-6-7-23(19-10-21(30)12-22(11-19)35-8-9-39(4)5)27-18(3)37-29(38-27)17(2)25-26(31)24(15-36-28(25)32)20-13-33-16-34-14-20/h6-7,10-16,35H,1-2,8-9H2,3-5H3,(H2,32,36)(H,37,38)/b23-7-.

What are the key properties of N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 528.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145038386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).