2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one

C21H32N6O2 — CID 145183209

IUPAC2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1.CCCC(C)NC(=O)c1c[nH]c2ncc(NC)nc12
InChIInChI=1S/C13H19N5O.C8H13NO/c1-4-5-8(2)17-13(19)9-6-15-12-11(9)18-10(14-3)7-16-12;1-2-8(10)9-6-4-3-5-7-9/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16)(H,17,19);2H,1,3-7H2
InChIKeyWIONNKKSJAIIJM-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.10
Rot. Bonds6

About 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one

2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one (PubChem CID 145183209) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one
PubChem CID145183209
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1.CCCC(C)NC(=O)c1c[nH]c2ncc(NC)nc12
InChIInChI=1S/C13H19N5O.C8H13NO/c1-4-5-8(2)17-13(19)9-6-15-12-11(9)18-10(14-3)7-16-12;1-2-8(10)9-6-4-3-5-7-9/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16)(H,17,19);2H,1,3-7H2
InChIKeyWIONNKKSJAIIJM-UHFFFAOYSA-N
XLogP3.10
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116077
N-propan-2-yl-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116109
N-[(2S)-butan-2-yl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673749
N-ethyl-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673913
2-[[(3S,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116069
N-butyl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118115928
2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122674095
N-[(2R)-butan-2-yl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2S)-1-methoxypropan-2-yl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673714
N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116015
2-[(2R)-2-cyclopropyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118135183
2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118135182
2-[(4-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-N-(4,4,4-trifluoro-2-methylbutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673805

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one (CID 145183209) is 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCCC1.CCCC(C)NC(=O)c1c[nH]c2ncc(NC)nc12.
What is the InChIKey of 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is WIONNKKSJAIIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O.C8H13NO/c1-4-5-8(2)17-13(19)9-6-15-12-11(9)18-10(14-3)7-16-12;1-2-8(10)9-6-4-3-5-7-9/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16)(H,17,19);2H,1,3-7H2.
What are the key properties of 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one?
2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 400.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-pentan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 145183209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).