4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide

C29H34N8O3 — CID 137437426

About 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide

4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide (PubChem CID 137437426) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
• PubChem CID: 137437426
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C(N)=O)cc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34N8O3/c1-7-27(38)32-22-16-23(26(40-6)17-25(22)37(5)13-12-35(2)3)34-29-31-10-8-21(33-29)20-14-18(28(30)39)15-24-19(20)9-11-36(24)4/h7-11,14-17H,1,12-13H2,2-6H3,(H2,30,39)(H,32,38)(H,31,33,34)
• InChIKey: XFSTWIDWOQOLIQ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?

The IUPAC name of 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide (CID 137437426) is 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide.

What is the SMILES notation for 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?

The canonical SMILES for 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C(N)=O)cc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?

The InChIKey is XFSTWIDWOQOLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-7-27(38)32-22-16-23(26(40-6)17-25(22)37(5)13-12-35(2)3)34-29-31-10-8-21(33-29)20-14-18(28(30)39)15-24-19(20)9-11-36(24)4/h7-11,14-17H,1,12-13H2,2-6H3,(H2,30,39)(H,32,38)(H,31,33,34).

What are the key properties of 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?

4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide is sourced from PubChem (CID 137437426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).