[(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate

C27H31ClFN7O3 — CID 59504923

About [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate

[(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 59504923) has the molecular formula C27H31ClFN7O3 and a molecular weight of 556.04 g/mol. Its IUPAC name is [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 59504923
• Molecular Formula: C27H31ClFN7O3
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.22
• IUPAC Name: [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(N[C@@H](C)COC(=O)[C@@H](N)C(C)C)c3)ncc2F)c1
• InChI: InChI=1S/C27H31ClFN7O3/c1-5-23(37)33-17-7-6-8-18(11-17)34-25-21(29)13-31-27(36-25)35-19-9-10-20(28)22(12-19)32-16(4)14-39-26(38)24(30)15(2)3/h5-13,15-16,24,32H,1,14,30H2,2-4H3,(H,33,37)(H2,31,34,35,36)/t16-,24-/m0/s1
• InChIKey: HOKWCZMBQNKPKF-FYSMJZIKSA-N
• XLogP: 5.21
• TPSA: 143.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
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 [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate (CID 59504923) is [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(N[C@@H](C)COC(=O)[C@@H](N)C(C)C)c3)ncc2F)c1.

What is the InChIKey of [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is HOKWCZMBQNKPKF-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H31ClFN7O3/c1-5-23(37)33-17-7-6-8-18(11-17)34-25-21(29)13-31-27(36-25)35-19-9-10-20(28)22(12-19)32-16(4)14-39-26(38)24(30)15(2)3/h5-13,15-16,24,32H,1,14,30H2,2-4H3,(H,33,37)(H2,31,34,35,36)/t16-,24-/m0/s1.

What are the key properties of [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate?

[(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 556.04 g/mol, XLogP of 5.21, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]anilino]propyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 59504923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).