methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate

C30H35N7O3 — CID 130208482

About methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate

methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate (PubChem CID 130208482) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate
• PubChem CID: 130208482
• Molecular Formula: C30H35N7O3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(C(=O)OC)cccc34)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H35N7O3/c1-8-27(38)32-25-17-24(19(2)16-26(25)36(5)15-14-35(3)4)34-30-31-13-12-23(33-30)22-18-37(6)28-20(22)10-9-11-21(28)29(39)40-7/h8-13,16-18H,1,14-15H2,2-7H3,(H,32,38)(H,31,33,34)
• InChIKey: HGXHSGHHJDKTMU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate?

The IUPAC name of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate (CID 130208482) is methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate.

What is the SMILES notation for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate?

The canonical SMILES for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(C(=O)OC)cccc34)n2)c(C)cc1N(C)CCN(C)C.

What is the InChIKey of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate?

The InChIKey is HGXHSGHHJDKTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-8-27(38)32-25-17-24(19(2)16-26(25)36(5)15-14-35(3)4)34-30-31-13-12-23(33-30)22-18-37(6)28-20(22)10-9-11-21(28)29(39)40-7/h8-13,16-18H,1,14-15H2,2-7H3,(H,32,38)(H,31,33,34).

What are the key properties of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate?

methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate has a molecular weight of 541.66 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate is sourced from PubChem (CID 130208482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).