N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide

C34H45Cl2N7O5Si — CID 161090675

About N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide

N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide (PubChem CID 161090675) has the molecular formula C34H45Cl2N7O5Si and a molecular weight of 730.77 g/mol. Its IUPAC name is N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide
• PubChem CID: 161090675
• Molecular Formula: C34H45Cl2N7O5Si
• Molecular Weight: 730.77 g/mol
• Exact Mass: 729.26
• IUPAC Name: N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCNCC2)ccc1Cc1cc(N(C)C(=O)N(COCC[Si](C)(C)C)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C34H45Cl2N7O5Si/c1-8-30(44)40-26-19-25(42-13-11-37-12-14-42)10-9-23(26)17-24-18-29(39-21-38-24)41(2)34(45)43(22-48-15-16-49(5,6)7)33-31(35)27(46-3)20-28(47-4)32(33)36/h8-10,18-21,37H,1,11-17,22H2,2-7H3,(H,40,44)
• InChIKey: MJYRIMFSYCVXSW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide (CID 161090675) is N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCNCC2)ccc1Cc1cc(N(C)C(=O)N(COCC[Si](C)(C)C)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide?

The InChIKey is MJYRIMFSYCVXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45Cl2N7O5Si/c1-8-30(44)40-26-19-25(42-13-11-37-12-14-42)10-9-23(26)17-24-18-29(39-21-38-24)41(2)34(45)43(22-48-15-16-49(5,6)7)33-31(35)27(46-3)20-28(47-4)32(33)36/h8-10,18-21,37H,1,11-17,22H2,2-7H3,(H,40,44).

What are the key properties of N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide?

N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide has a molecular weight of 730.77 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]methyl]-5-piperazin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 161090675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).