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

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

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Related Compounds

Tofacitinib
CID 9926791
Ritlecitinib
CID 118115473
1-{(3s)-1-[(2-Methylpropyl)sulfonyl]piperidin-3-Yl}-3-(5h-Pyrrolo[2,3-B]pyrazin-2-Yl)urea
CID 59363349
racemic-Tasocitinib
CID 9818231
4-((S)-1-methanesulfonyl-piperidin-3-ylamino)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-pyrimidin-2-ol
CID 50995341
US9617258, Example 11
CID 118115600
US9617258, Example 14
CID 118115718
US9617258, Example 12
CID 118116131
2-cyano-N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 123610694
(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile
CID 9966538
(3S,4S)-Tofacitinib
CID 20111936
Epitofacitinib, (3R,4S)-
CID 25180101

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).