[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate

C29H35N7O6S — CID 154631294

About [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate

[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate (PubChem CID 154631294) has the molecular formula C29H35N7O6S and a molecular weight of 609.71 g/mol. Its IUPAC name is [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate
• PubChem CID: 154631294
• Molecular Formula: C29H35N7O6S
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.24
• IUPAC Name: [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate
• SMILES: C=C(OS(C)(=O)=O)C(=O)Nc1cc(Nc2nccc(-c3cn(CO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H35N7O6S/c1-19(42-43(6,39)40)28(38)31-23-15-24(27(41-5)16-26(23)35(4)14-13-34(2)3)33-29-30-12-11-22(32-29)21-17-36(18-37)25-10-8-7-9-20(21)25/h7-12,15-17,37H,1,13-14,18H2,2-6H3,(H,31,38)(H,30,32,33)
• InChIKey: MDGWMUBUKRMASE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 151.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate?

The IUPAC name of [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate (CID 154631294) is [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate.

What is the SMILES notation for [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate?

The canonical SMILES for [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate is C=C(OS(C)(=O)=O)C(=O)Nc1cc(Nc2nccc(-c3cn(CO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate?

The InChIKey is MDGWMUBUKRMASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O6S/c1-19(42-43(6,39)40)28(38)31-23-15-24(27(41-5)16-26(23)35(4)14-13-34(2)3)33-29-30-12-11-22(32-29)21-17-36(18-37)25-10-8-7-9-20(21)25/h7-12,15-17,37H,1,13-14,18H2,2-6H3,(H,31,38)(H,30,32,33).

What are the key properties of [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate?

[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate has a molecular weight of 609.71 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(hydroxymethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-en-2-yl] methanesulfonate is sourced from PubChem (CID 154631294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).