5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide

C29H35N7O3 — CID 118114889

IUPAC5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC(N(C)c2cnc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C29H35N7O3/c1-34(2)17-8-12-26(37)36-18-7-9-22(20-36)35(3)25-19-31-27(28(30)38)29(33-25)32-21-13-15-24(16-14-21)39-23-10-5-4-6-11-23/h4-6,8,10-16,19,22H,7,9,17-18,20H2,1-3H3,(H2,30,38)(H,32,33)/b12-8+
InChIKeyIWFDWNSVJHPEMV-XYOKQWHBSA-N
MW529.65 g/mol
LogP3.66
Rot. Bonds10

About 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide

5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide (PubChem CID 118114889) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide
PubChem CID118114889
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC(N(C)c2cnc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C29H35N7O3/c1-34(2)17-8-12-26(37)36-18-7-9-22(20-36)35(3)25-19-31-27(28(30)38)29(33-25)32-21-13-15-24(16-14-21)39-23-10-5-4-6-11-23/h4-6,8,10-16,19,22H,7,9,17-18,20H2,1-3H3,(H2,30,38)(H,32,33)/b12-8+
InChIKeyIWFDWNSVJHPEMV-XYOKQWHBSA-N
XLogP3.66
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 123844722
5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 118114663
5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 118114761
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123752817
(E)-1-[(3S)-3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118420598
(E)-4-(dimethylamino)-1-(3-methylpiperidin-1-yl)but-2-en-1-one;5-[N-ethyl-C-(4-phenoxyphenyl)carbonimidoyl]-6-methylpyrimidin-4-amine
CID 145487034
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78006688
1-[(3S,4S)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092952
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 118623239
8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 141475930
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide?
The IUPAC name of 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide (CID 118114889) is 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide is CN(C)C/C=C/C(=O)N1CCCC(N(C)c2cnc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide?
The InChIKey is IWFDWNSVJHPEMV-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-34(2)17-8-12-26(37)36-18-7-9-22(20-36)35(3)25-19-31-27(28(30)38)29(33-25)32-21-13-15-24(16-14-21)39-23-10-5-4-6-11-23/h4-6,8,10-16,19,22H,7,9,17-18,20H2,1-3H3,(H2,30,38)(H,32,33)/b12-8+.
What are the key properties of 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide?
5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 118114889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).