Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C₃₀H₄₀FN₇O₄ — CID 90053504

About Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90053504) has the molecular formula C₃₀H₄₀FN₇O₄ and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 90053504
• Molecular Formula: C₃₀H₄₀FN₇O₄
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H]1CCC[C@@H](C#Cc2cnc(Nc3ccnc(F)c3)nc2N2CCOCC2)C1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40FN7O4/c1-20(37(5)29(40)42-30(2,3)4)27(39)34-23-8-6-7-21(17-23)9-10-22-19-33-28(35-24-11-12-32-25(31)18-24)36-26(22)38-13-15-41-16-14-38/h11-12,18-21,23H,6-8,13-17H2,1-5H3,(H,34,39)(H,32,33,35,36)/t20-,21-,23-/m0/s1
• InChIKey: TZXZQGUCNPRQER-FUDKSRODSA-N
• XLogP: 3.87
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90053504) is tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CCC[C@@H](C#Cc2cnc(Nc3ccnc(F)c3)nc2N2CCOCC2)C1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is TZXZQGUCNPRQER-FUDKSRODSA-N. The full InChI is InChI=1S/C30H40FN7O4/c1-20(37(5)29(40)42-30(2,3)4)27(39)34-23-8-6-7-21(17-23)9-10-22-19-33-28(35-24-11-12-32-25(31)18-24)36-26(22)38-13-15-41-16-14-38/h11-12,18-21,23H,6-8,13-17H2,1-5H3,(H,34,39)(H,32,33,35,36)/t20-,21-,23-/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 581.69 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90053504 — identifiers, structure, computed properties (public domain)

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