N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane

C38H47F2N7 — CID 145037138

About N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane

N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane (PubChem CID 145037138) has the molecular formula C38H47F2N7 and a molecular weight of 639.84 g/mol. Its IUPAC name is N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane.

Molecular Properties

• Compound Name: N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
• PubChem CID: 145037138
• Molecular Formula: C38H47F2N7
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.39
• IUPAC Name: N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
• SMILES: CC.[H]/N=C(\c1cc(/C(=C\C=C)c2cc(F)cc(NCCN(C)C)c2)c(C)[nH]1)c1cc(-c2cncc(NC(=C)C(C)C)c2)cc(F)c1N
• InChI: InChI=1S/C36H41F2N7.C2H6/c1-8-9-30(25-12-27(37)17-28(13-25)42-10-11-45(6)7)31-18-34(44-23(31)5)36(40)32-15-24(16-33(38)35(32)39)26-14-29(20-41-19-26)43-22(4)21(2)3;1-2/h8-9,12-21,40,42-44H,1,4,10-11,39H2,2-3,5-7H3;1-2H3/b30-9-,40-36-
• InChIKey: AEIMYNWXTRPPLO-SJGCZRFZSA-N
• XLogP: 8.86
• TPSA: 105.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?

The IUPAC name of N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane (CID 145037138) is N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane.

What is the SMILES notation for N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?

The canonical SMILES for N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane is CC.[H]/N=C(\c1cc(/C(=C\C=C)c2cc(F)cc(NCCN(C)C)c2)c(C)[nH]1)c1cc(-c2cncc(NC(=C)C(C)C)c2)cc(F)c1N.

What is the InChIKey of N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?

The InChIKey is AEIMYNWXTRPPLO-SJGCZRFZSA-N. The full InChI is InChI=1S/C36H41F2N7.C2H6/c1-8-9-30(25-12-27(37)17-28(13-25)42-10-11-45(6)7)31-18-34(44-23(31)5)36(40)32-15-24(16-33(38)35(32)39)26-14-29(20-41-19-26)43-22(4)21(2)3;1-2/h8-9,12-21,40,42-44H,1,4,10-11,39H2,2-3,5-7H3;1-2H3/b30-9-,40-36-;.

What are the key properties of N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?

N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane has a molecular weight of 639.84 g/mol, XLogP of 8.86, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane is sourced from PubChem (CID 145037138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).