(2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid

C14H19N5O2 — CID 50948958

IUPAC(2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(Cc2cnn3cccnc23)C1
InChIInChI=1S/C14H19N5O2/c1-17(2)11-6-12(14(20)21)18(9-11)8-10-7-16-19-5-3-4-15-13(10)19/h3-5,7,11-12H,6,8-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyJFIOBUGKWRKCAC-NEPJUHHUSA-N
MW289.34 g/mol
LogP0.32
Rot. Bonds4

About (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 50948958) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID50948958
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name(2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(Cc2cnn3cccnc23)C1
InChIInChI=1S/C14H19N5O2/c1-17(2)11-6-12(14(20)21)18(9-11)8-10-7-16-19-5-3-4-15-13(10)19/h3-5,7,11-12H,6,8-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyJFIOBUGKWRKCAC-NEPJUHHUSA-N
XLogP0.32
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid (CID 50948958) is (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid is CN(C)[C@@H]1C[C@@H](C(=O)O)N(Cc2cnn3cccnc23)C1.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JFIOBUGKWRKCAC-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-17(2)11-6-12(14(20)21)18(9-11)8-10-7-16-19-5-3-4-15-13(10)19/h3-5,7,11-12H,6,8-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 50948958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).