2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one

C21H28N6O — CID 161462450

IUPAC2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one
SMILESCC[C@H](Cn1ccc2cnc(Nc3cnn(C4CCCC4=O)c3)nc21)C(C)C
InChIInChI=1S/C21H28N6O/c1-4-15(14(2)3)12-26-9-8-16-10-22-21(25-20(16)26)24-17-11-23-27(13-17)18-6-5-7-19(18)28/h8-11,13-15,18H,4-7,12H2,1-3H3,(H,22,24,25)/t15-,18?/m1/s1
InChIKeyOZXFRDOAKGUDRW-NNJIEVJOSA-N
MW380.50 g/mol
LogP4.35
Rot. Bonds7

About 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one

2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one (PubChem CID 161462450) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one
PubChem CID161462450
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one
SMILESCC[C@H](Cn1ccc2cnc(Nc3cnn(C4CCCC4=O)c3)nc21)C(C)C
InChIInChI=1S/C21H28N6O/c1-4-15(14(2)3)12-26-9-8-16-10-22-21(25-20(16)26)24-17-11-23-27(13-17)18-6-5-7-19(18)28/h8-11,13-15,18H,4-7,12H2,1-3H3,(H,22,24,25)/t15-,18?/m1/s1
InChIKeyOZXFRDOAKGUDRW-NNJIEVJOSA-N
XLogP4.35
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one
CID 157199538
2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280587
ethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280611
[(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
oxetan-3-yl 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280549
3-hydroxybutan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280664
2-[4-[[7-[(2S)-2-(2-hydroxyethyl)-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155316922
2-cyanoethyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280654
2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155272438
2-[4-[[7-[2-(hydroxymethyl)butyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 175221994
[(2R)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;[(2S)-butan-2-yl] 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;butan-2-yl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-[[7-(2-ethylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate;1-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;2-methylpropyl 2-[4-[[7-(2-ethyl-3-methylbutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 158981643
2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
CID 155280666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one?
The IUPAC name of 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one (CID 161462450) is 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one?
The canonical SMILES for 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one is CC[C@H](Cn1ccc2cnc(Nc3cnn(C4CCCC4=O)c3)nc21)C(C)C.
What is the InChIKey of 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one?
The InChIKey is OZXFRDOAKGUDRW-NNJIEVJOSA-N. The full InChI is InChI=1S/C21H28N6O/c1-4-15(14(2)3)12-26-9-8-16-10-22-21(25-20(16)26)24-17-11-23-27(13-17)18-6-5-7-19(18)28/h8-11,13-15,18H,4-7,12H2,1-3H3,(H,22,24,25)/t15-,18?/m1/s1.
What are the key properties of 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one?
2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one has a molecular weight of 380.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopentan-1-one is sourced from PubChem (CID 161462450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).