3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

C17H23N5O2 — CID 87522008

IUPAC3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(=O)N1CCN(c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)CC1
InChIInChI=1S/C17H23N5O2/c1-12(24)21-4-6-22(7-5-21)14-10-19-16-15(20-14)13(9-18-16)8-17(2,3)11-23/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyWKCIINDOFGTHCG-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.39
Rot. Bonds4

About 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal

3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (PubChem CID 87522008) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
PubChem CID87522008
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
SMILESCC(=O)N1CCN(c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)CC1
InChIInChI=1S/C17H23N5O2/c1-12(24)21-4-6-22(7-5-21)14-10-19-16-15(20-14)13(9-18-16)8-17(2,3)11-23/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyWKCIINDOFGTHCG-UHFFFAOYSA-N
XLogP1.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
CID 58177324
3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
CID 58177327
1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
CID 58177352
7-amino-1-cyclopentyl-3-(1H-imidazo[4,5-b]pyridin-6-yl)-5-methyl-1,6-naphthyridin-2-one
CID 76335782
3-methoxy-1-[4-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)piperidin-1-yl]propan-1-one
CID 92563302
3-[3-(6-amino-7H-purin-8-yl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 156020572
1-[3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 134799971
(2R)-2-[1-(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)ethenylamino]-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 68247635
3-[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
CID 87521478
3-[2-(2-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
CID 87521730
3-[2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
CID 87521740
3-[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal
CID 87521799

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal (CID 87522008) is 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is CC(=O)N1CCN(c2cnc3[nH]cc(CC(C)(C)C=O)c3n2)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
The InChIKey is WKCIINDOFGTHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12(24)21-4-6-22(7-5-21)14-10-19-16-15(20-14)13(9-18-16)8-17(2,3)11-23/h9-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal?
3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal has a molecular weight of 329.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 87522008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).