1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C15H17N7O2 — CID 46235938

IUPAC1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESN#CCC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C15H17N7O2/c16-5-3-13(23)22-7-1-2-10(9-22)19-15(24)21-12-8-18-14-11(20-12)4-6-17-14/h4,6,8,10H,1-3,7,9H2,(H,17,18)(H2,19,20,21,24)
InChIKeyWXTLDISZUZFBBA-UHFFFAOYSA-N
MW327.35 g/mol
LogP0.98
Rot. Bonds3

About 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 46235938) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID46235938
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESN#CCC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C15H17N7O2/c16-5-3-13(23)22-7-1-2-10(9-22)19-15(24)21-12-8-18-14-11(20-12)4-6-17-14/h4,6,8,10H,1-3,7,9H2,(H,17,18)(H2,19,20,21,24)
InChIKeyWXTLDISZUZFBBA-UHFFFAOYSA-N
XLogP0.98
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 46235938) is 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is N#CCC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is WXTLDISZUZFBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2/c16-5-3-13(23)22-7-1-2-10(9-22)19-15(24)21-12-8-18-14-11(20-12)4-6-17-14/h4,6,8,10H,1-3,7,9H2,(H,17,18)(H2,19,20,21,24).
What are the key properties of 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 327.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoacetyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 46235938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).