[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C22H32N6O2 — CID 158981645

IUPAC[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)O[C@H](C)CC)c3)nc21)C(C)C
InChIInChI=1S/C22H32N6O2/c1-6-16(5)30-20(29)14-28-13-19(11-24-28)25-22-23-10-18-8-9-27(21(18)26-22)12-17(7-2)15(3)4/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,23,25,26)/t16-,17?/m1/s1
InChIKeyUEXKNNVNNMLGSK-TZHYSIJRSA-N
MW412.54 g/mol
LogP4.40
Rot. Bonds10

About [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 158981645) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID158981645
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)O[C@H](C)CC)c3)nc21)C(C)C
InChIInChI=1S/C22H32N6O2/c1-6-16(5)30-20(29)14-28-13-19(11-24-28)25-22-23-10-18-8-9-27(21(18)26-22)12-17(7-2)15(3)4/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,23,25,26)/t16-,17?/m1/s1
InChIKeyUEXKNNVNNMLGSK-TZHYSIJRSA-N
XLogP4.40
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 158981645) is [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCC(Cn1ccc2cnc(Nc3cnn(CC(=O)O[C@H](C)CC)c3)nc21)C(C)C.
What is the InChIKey of [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is UEXKNNVNNMLGSK-TZHYSIJRSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-6-16(5)30-20(29)14-28-13-19(11-24-28)25-22-23-10-18-8-9-27(21(18)26-22)12-17(7-2)15(3)4/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,23,25,26)/t16-,17?/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 412.54 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 158981645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).