methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate

C30H32F3N7O5 — CID 159657621

About methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate

methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate (PubChem CID 159657621) has the molecular formula C30H32F3N7O5 and a molecular weight of 627.62 g/mol. Its IUPAC name is methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate
• PubChem CID: 159657621
• Molecular Formula: C30H32F3N7O5
• Molecular Weight: 627.62 g/mol
• Exact Mass: 627.24
• IUPAC Name: methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate
• SMILES: C=CC(=O)N(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)[C@H](C(=O)OC)C4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C30H32F3N7O5/c1-6-26(42)38(3)20-9-7-8-19(14-20)35-27-22(30(31,32)33)16-34-29(37-27)36-23-11-10-21(15-25(23)44-4)39-12-13-40(18(2)41)24(17-39)28(43)45-5/h6-11,14-16,24H,1,12-13,17H2,2-5H3,(H2,34,35,36,37)/t24-/m0/s1
• InChIKey: MSJKSGINQAMLQG-DEOSSOPVSA-N
• XLogP: 4.35
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?

The IUPAC name of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate (CID 159657621) is methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate is C=CC(=O)N(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)[C@H](C(=O)OC)C4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?

The InChIKey is MSJKSGINQAMLQG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32F3N7O5/c1-6-26(42)38(3)20-9-7-8-19(14-20)35-27-22(30(31,32)33)16-34-29(37-27)36-23-11-10-21(15-25(23)44-4)39-12-13-40(18(2)41)24(17-39)28(43)45-5/h6-11,14-16,24H,1,12-13,17H2,2-5H3,(H2,34,35,36,37)/t24-/m0/s1.

What are the key properties of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?

methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate has a molecular weight of 627.62 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate is sourced from PubChem (CID 159657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).