(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid

C12H14N6O3 — CID 140552160

IUPAC(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cnc2[nH]ccc2n1)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C12H14N6O3/c19-11(15-7-2-4-18(6-7)12(20)21)17-9-5-14-10-8(16-9)1-3-13-10/h1,3,5,7H,2,4,6H2,(H,13,14)(H,20,21)(H2,15,16,17,19)/t7-/m0/s1
InChIKeyMYUQVQIJNSHWLP-ZETCQYMHSA-N
MW290.28 g/mol
LogP0.83
Rot. Bonds2

About (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid

(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid (PubChem CID 140552160) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid
PubChem CID140552160
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cnc2[nH]ccc2n1)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C12H14N6O3/c19-11(15-7-2-4-18(6-7)12(20)21)17-9-5-14-10-8(16-9)1-3-13-10/h1,3,5,7H,2,4,6H2,(H,13,14)(H,20,21)(H2,15,16,17,19)/t7-/m0/s1
InChIKeyMYUQVQIJNSHWLP-ZETCQYMHSA-N
XLogP0.83
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-acetylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46236114
1-(1-cyclopropylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46233745
1-(3-methylcyclohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46235785
1-[(3R)-1-propylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234561
trans-(1S,3S)-N-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)cyclopentane-1-carboxamide
CID 59363362
1-[(1S,2R)-2-methylcycloheptyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234076
5H-pyrrolo[2,3-b]pyrazin-2-ylurea
CID 67385138
1-(2-oxo-1-pyrrolidin-2-ylpropyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 67385649
1-(1-phenylethyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 75181326
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea
CID 59363411
N-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-enamide
CID 172683300
1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 59363357

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid (CID 140552160) is (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid is O=C(Nc1cnc2[nH]ccc2n1)N[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is MYUQVQIJNSHWLP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N6O3/c19-11(15-7-2-4-18(6-7)12(20)21)17-9-5-14-10-8(16-9)1-3-13-10/h1,3,5,7H,2,4,6H2,(H,13,14)(H,20,21)(H2,15,16,17,19)/t7-/m0/s1.
What are the key properties of (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid?
(3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylcarbamoylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140552160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).