[1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine

C36H44FN11O2 — CID 170715311

About [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine

[1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine (PubChem CID 170715311) has the molecular formula C36H44FN11O2 and a molecular weight of 681.82 g/mol. Its IUPAC name is [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine.

Molecular Properties

• Compound Name: [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine
• PubChem CID: 170715311
• Molecular Formula: C36H44FN11O2
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.37
• IUPAC Name: [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine
• SMILES: C=N/C(=N\C=C(\F)c1ccccc1)OC1CCN(CC(=O)Nc2cccc3c(-c4nc(/N=C(N)\C=C(\C)NC)ncc4C)c[nH]c23)C1.CNC
• InChI: InChI=1S/C34H37FN10O2.C2H7N/c1-21-16-40-33(43-29(36)15-22(2)37-3)44-31(21)26-17-39-32-25(26)11-8-12-28(32)42-30(46)20-45-14-13-24(19-45)47-34(38-4)41-18-27(35)23-9-6-5-7-10-23;1-3-2/h5-12,15-18,24,37,39H,4,13-14,19-20H2,1-3H3,(H,42,46)(H2,36,40,43,44);3H,1-2H3/b22-15-,27-18+,41-34+
• InChIKey: CCCHNQSCSVSXQK-HMYXLIAMSA-N
• XLogP: 4.93
• TPSA: 170.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine?

The IUPAC name of [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine (CID 170715311) is [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine.

What is the SMILES notation for [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine?

The canonical SMILES for [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine is C=N/C(=N\C=C(\F)c1ccccc1)OC1CCN(CC(=O)Nc2cccc3c(-c4nc(/N=C(N)\C=C(\C)NC)ncc4C)c[nH]c23)C1.CNC.

What is the InChIKey of [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine?

The InChIKey is CCCHNQSCSVSXQK-HMYXLIAMSA-N. The full InChI is InChI=1S/C34H37FN10O2.C2H7N/c1-21-16-40-33(43-29(36)15-22(2)37-3)44-31(21)26-17-39-32-25(26)11-8-12-28(32)42-30(46)20-45-14-13-24(19-45)47-34(38-4)41-18-27(35)23-9-6-5-7-10-23;1-3-2/h5-12,15-18,24,37,39H,4,13-14,19-20H2,1-3H3,(H,42,46)(H2,36,40,43,44);3H,1-2H3/b22-15-,27-18+,41-34+;.

What are the key properties of [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine?

[1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine has a molecular weight of 681.82 g/mol, XLogP of 4.93, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine is sourced from PubChem (CID 170715311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).