N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C₂₉H₃₃ClF₂N₆O₃ — CID 139377847

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377847) has the molecular formula C₂₉H₃₃ClF₂N₆O₃ and a molecular weight of 587.07 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139377847
• Molecular Formula: C₂₉H₃₃ClF₂N₆O₃
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.23
• IUPAC Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@H](F)C[C@@H]1CC
• InChI: InChI=1S/C29H33ClF2N6O3/c1-6-17-10-16(31)15-38(17)24-14-25(41-5)23(13-22(24)35-27(39)7-2)36-28-33-9-8-26(37-28)34-21-12-19(30)20(32)11-18(21)29(3,4)40/h7-9,11-14,16-17,40H,2,6,10,15H2,1,3-5H3,(H,35,39)(H2,33,34,36,37)/t16-,17+/m1/s1
• InChIKey: GLNPIBDEUBKWGQ-SJORKVTESA-N
• XLogP: 6.44
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377847) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@H](F)C[C@@H]1CC.

What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is GLNPIBDEUBKWGQ-SJORKVTESA-N. The full InChI is InChI=1S/C29H33ClF2N6O3/c1-6-17-10-16(31)15-38(17)24-14-25(41-5)23(13-22(24)35-27(39)7-2)36-28-33-9-8-26(37-28)34-21-12-19(30)20(32)11-18(21)29(3,4)40/h7-9,11-14,16-17,40H,2,6,10,15H2,1,3-5H3,(H,35,39)(H2,33,34,36,37)/t16-,17+/m1/s1.

What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 587.07 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-2-ethyl-4-fluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139377847 — identifiers, structure, computed properties (public domain)

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