1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C15H22N6O3S — CID 59363357

IUPAC1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCC(C)S(=O)(=O)N1CCCC1CNC(=O)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H22N6O3S/c1-10(2)25(23,24)21-7-3-4-11(21)8-18-15(22)20-13-9-17-14-12(19-13)5-6-16-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,16,17)(H2,18,19,20,22)
InChIKeyHRURDNYFODHTFL-UHFFFAOYSA-N
MW366.45 g/mol
LogP1.28
Rot. Bonds5

About 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 59363357) has the molecular formula C15H22N6O3S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID59363357
Molecular FormulaC15H22N6O3S
Molecular Weight366.45 g/mol
Exact Mass366.15
IUPAC Name1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCC(C)S(=O)(=O)N1CCCC1CNC(=O)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H22N6O3S/c1-10(2)25(23,24)21-7-3-4-11(21)8-18-15(22)20-13-9-17-14-12(19-13)5-6-16-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,16,17)(H2,18,19,20,22)
InChIKeyHRURDNYFODHTFL-UHFFFAOYSA-N
XLogP1.28
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 59363357) is 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is CC(C)S(=O)(=O)N1CCCC1CNC(=O)Nc1cnc2[nH]ccc2n1.
What is the InChIKey of 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is HRURDNYFODHTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S/c1-10(2)25(23,24)21-7-3-4-11(21)8-18-15(22)20-13-9-17-14-12(19-13)5-6-16-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,16,17)(H2,18,19,20,22).
What are the key properties of 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 366.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylsulfonylpyrrolidin-2-yl)methyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 59363357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).