N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide

C30H38N8O2 — CID 170119529

About N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 170119529) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 170119529
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: [H]/N=C(\C)c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CC(C)N(C)C(C)C4)cc3OC)ncn2)cc1NC
• InChI: InChI=1S/C30H38N8O2/c1-8-30(39)36-25-12-26(28(40-7)14-27(25)38-15-18(2)37(6)19(3)16-38)35-29-13-23(33-17-34-29)21-9-10-22(20(4)31)24(11-21)32-5/h8-14,17-19,31-32H,1,15-16H2,2-7H3,(H,36,39)(H,33,34,35)/b31-20+
• InChIKey: NUUGVFDNPWVVCB-AJBULDERSA-N
• XLogP: 4.98
• TPSA: 118.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 170119529) is N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide is [H]/N=C(\C)c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CC(C)N(C)C(C)C4)cc3OC)ncn2)cc1NC.

What is the InChIKey of N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is NUUGVFDNPWVVCB-AJBULDERSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-8-30(39)36-25-12-26(28(40-7)14-27(25)38-15-18(2)37(6)19(3)16-38)35-29-13-23(33-17-34-29)21-9-10-22(20(4)31)24(11-21)32-5/h8-14,17-19,31-32H,1,15-16H2,2-7H3,(H,36,39)(H,33,34,35)/b31-20+.

What are the key properties of N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 542.69 g/mol, XLogP of 4.98, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[4-ethanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 170119529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).