4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C₂₉H₃₃F₂N₇O₃S — CID 134578808

About 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 134578808) has the molecular formula C₂₉H₃₃F₂N₇O₃S and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 134578808
• Molecular Formula: C₂₉H₃₃F₂N₇O₃S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(NC(=O)c2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1
• InChI: InChI=1S/C29H33F2N7O3S/c1-29(2,3)42(40,41)36-25-16-21(6-8-23(25)30)38-14-9-18-17-32-28(35-26(18)38)34-20-5-7-22(24(31)15-20)27(39)33-19-10-12-37(4)13-11-19/h5-9,14-17,19,36H,10-13H2,1-4H3,(H,33,39)(H,32,34,35)
• InChIKey: ONIDJCXYPGJIMN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 134578808) is 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1.

What is the InChIKey of 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is ONIDJCXYPGJIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c1-29(2,3)42(40,41)36-25-16-21(6-8-23(25)30)38-14-9-18-17-32-28(35-26(18)38)34-20-5-7-22(24(31)15-20)27(39)33-19-10-12-37(4)13-11-19/h5-9,14-17,19,36H,10-13H2,1-4H3,(H,33,39)(H,32,34,35).

What are the key properties of 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 597.69 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134578808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134578808 — identifiers, structure, computed properties (public domain)

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