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

IUPACpropan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cc(Nc2ncc3ccn(C[C@@H](CCF)C(C)C)c3n2)cn1
InChIInChI=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
InChIKeyRRWKIFJYEFNBJS-QGZVFWFLSA-N
MW416.50 g/mol
LogP3.95
Rot. Bonds10

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 Namepropan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280519
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Namepropan-2-yl 2-[4-[[7-[(2S)-2-(2-fluoroethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cc(Nc2ncc3ccn(C[C@@H](CCF)C(C)C)c3n2)cn1
InChIInChI=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
InChIKeyRRWKIFJYEFNBJS-QGZVFWFLSA-N
XLogP3.95
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).