Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C₂₁H₂₉FN₆O₂ — CID 155280519

About Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280519) has the molecular formula C₂₁H₂₉FN₆O₂ and a molecular weight of 416.50 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
• PubChem CID: 155280519
• Molecular Formula: C₂₁H₂₉FN₆O₂
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.23
• IUPAC Name: propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
• SMILES: CC(C)OC(=O)Cn1cc(Nc2ncc3ccn(C[C@@H](CCF)C(C)C)c3n2)cn1
• InChI: InChI=1S/C21H29FN6O2/c1-14(2)17(5-7-22)11-27-8-6-16-9-23-21(26-20(16)27)25-18-10-24-28(12-18)13-19(29)30-15(3)4/h6,8-10,12,14-15,17H,5,7,11,13H2,1-4H3,(H,23,25,26)/t17-/m1/s1
• InChIKey: RRWKIFJYEFNBJS-QGZVFWFLSA-N
• XLogP: 3.95
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The IUPAC name of Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280519) is propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

What is the SMILES notation for Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The canonical SMILES for Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CC(C)OC(=O)Cn1cc(Nc2ncc3ccn(C[C@@H](CCF)C(C)C)c3n2)cn1.

What is the InChIKey of Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The InChIKey is RRWKIFJYEFNBJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-14(2)17(5-7-22)11-27-8-6-16-9-23-21(26-20(16)27)25-18-10-24-28(12-18)13-19(29)30-15(3)4/h6,8-10,12,14-15,17H,5,7,11,13H2,1-4H3,(H,23,25,26)/t17-/m1/s1.

What are the key properties of Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 416.50 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155280519 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.