[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C₄₁H₅₁FN₆O₄ — CID 91205060

About [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 91205060) has the molecular formula C₄₁H₅₁FN₆O₄ and a molecular weight of 710.90 g/mol. Its IUPAC name is [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91205060
• Molecular Formula: C₄₁H₅₁FN₆O₄
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.40
• IUPAC Name: [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: CCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
• InChI: InChI=1S/C41H51FN6O4/c1-6-28(3)44-39(49)24-31-12-15-35(34-14-11-27(2)29(4)30(34)5)32(23-31)26-52-41(50)47-38-17-18-43-40(46-38)45-33-13-16-37(36(42)25-33)51-22-10-21-48-19-8-7-9-20-48/h11-18,23,25,28H,6-10,19-22,24,26H2,1-5H3,(H,44,49)(H2,43,45,46,47,50)
• InChIKey: QHJURZUAWCAFIM-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 91205060) is [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1.

What is the InChIKey of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is QHJURZUAWCAFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FN6O4/c1-6-28(3)44-39(49)24-31-12-15-35(34-14-11-27(2)29(4)30(34)5)32(23-31)26-52-41(50)47-38-17-18-43-40(46-38)45-33-13-16-37(36(42)25-33)51-22-10-21-48-19-8-7-9-20-48/h11-18,23,25,28H,6-10,19-22,24,26H2,1-5H3,(H,44,49)(H2,43,45,46,47,50).

What are the key properties of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 710.90 g/mol, XLogP of 8.41, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91205060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91205060 — identifiers, structure, computed properties (public domain)

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