(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one

C21H28N6O — CID 132777960

IUPAC(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(Cc2cnc(Nc3ccccn3)cn2)C1
InChIInChI=1S/C21H28N6O/c1-26(2)11-6-9-21(28)27-12-5-7-17(16-27)13-18-14-24-20(15-23-18)25-19-8-3-4-10-22-19/h3-4,6,8-10,14-15,17H,5,7,11-13,16H2,1-2H3,(H,22,24,25)/b9-6+
InChIKeyDVTLEFKMQAWGBE-RMKNXTFCSA-N
MW380.50 g/mol
LogP2.51
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 132777960) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
PubChem CID132777960
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(Cc2cnc(Nc3ccccn3)cn2)C1
InChIInChI=1S/C21H28N6O/c1-26(2)11-6-9-21(28)27-12-5-7-17(16-27)13-18-14-24-20(15-23-18)25-19-8-3-4-10-22-19/h3-4,6,8-10,14-15,17H,5,7,11-13,16H2,1-2H3,(H,22,24,25)/b9-6+
InChIKeyDVTLEFKMQAWGBE-RMKNXTFCSA-N
XLogP2.51
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132771672
3-pyridin-3-yl-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147541
(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132778311
(E)-4-(dimethylamino)-1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132766074
(E)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766793
(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one
CID 132765628
(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766568
N-pyridin-2-yl-5-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrazin-2-amine
CID 95823834
3-methoxy-1-[(3R)-3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 95823817
1-[(3R)-3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95822420
1-[(3S)-3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95822419
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one (CID 132777960) is (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCC(Cc2cnc(Nc3ccccn3)cn2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is DVTLEFKMQAWGBE-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H28N6O/c1-26(2)11-6-9-21(28)27-12-5-7-17(16-27)13-18-14-24-20(15-23-18)25-19-8-3-4-10-22-19/h3-4,6,8-10,14-15,17H,5,7,11-13,16H2,1-2H3,(H,22,24,25)/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 380.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 132777960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).