[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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine

C31H42FN11O2 — CID 170715318

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-fluoroprop-1-enyl]-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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine (PubChem CID 170715318) has the molecular formula C31H42FN11O2 and a molecular weight of 619.75 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-fluoroprop-1-enyl]-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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine
• PubChem CID: 170715318
• Molecular Formula: C31H42FN11O2
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.35
• 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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine
• SMILES: C=N/C(=N\C=C(/C)F)OC1CCN(CC(=O)Nc2cccc3c(-c4nc(/N=C(N)\C=C(\C)NC)ncc4C)c[nH]c23)C1.CNC
• InChI: InChI=1S/C29H35FN10O2.C2H7N/c1-17-12-35-28(38-24(31)11-19(3)32-4)39-26(17)22-14-34-27-21(22)7-6-8-23(27)37-25(41)16-40-10-9-20(15-40)42-29(33-5)36-13-18(2)30;1-3-2/h6-8,11-14,20,32,34H,5,9-10,15-16H2,1-4H3,(H,37,41)(H2,31,35,38,39);3H,1-2H3/b18-13+,19-11-,36-29+
• InChIKey: HSLZTQMEAWUMCH-MRXVYEQKSA-N
• XLogP: 3.80
• TPSA: 170.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	3.80
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-fluoroprop-1-enyl]-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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine (CID 170715318) 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-fluoroprop-1-enyl]-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-fluoroprop-1-enyl]-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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine is C=N/C(=N\C=C(/C)F)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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine?

The InChIKey is HSLZTQMEAWUMCH-MRXVYEQKSA-N. The full InChI is InChI=1S/C29H35FN10O2.C2H7N/c1-17-12-35-28(38-24(31)11-19(3)32-4)39-26(17)22-14-34-27-21(22)7-6-8-23(27)37-25(41)16-40-10-9-20(15-40)42-29(33-5)36-13-18(2)30;1-3-2/h6-8,11-14,20,32,34H,5,9-10,15-16H2,1-4H3,(H,37,41)(H2,31,35,38,39);3H,1-2H3/b18-13+,19-11-,36-29+;.

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-fluoroprop-1-enyl]-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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine has a molecular weight of 619.75 g/mol, XLogP of 3.80, 9 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-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine is sourced from PubChem (CID 170715318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).