(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one

C22H29N5O — CID 132765628

IUPAC(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one
SMILESCc1cccc(Nc2cc(C3CCCN(C(=O)/C=C/CN(C)C)C3)ccn2)n1
InChIInChI=1S/C22H29N5O/c1-17-7-4-9-20(24-17)25-21-15-18(11-12-23-21)19-8-5-14-27(16-19)22(28)10-6-13-26(2)3/h4,6-7,9-12,15,19H,5,8,13-14,16H2,1-3H3,(H,23,24,25)/b10-6+
InChIKeyKSDKCWAHPUXJGG-UXBLZVDNSA-N
MW379.51 g/mol
LogP3.35
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 132765628) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one
PubChem CID132765628
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one
SMILESCc1cccc(Nc2cc(C3CCCN(C(=O)/C=C/CN(C)C)C3)ccn2)n1
InChIInChI=1S/C22H29N5O/c1-17-7-4-9-20(24-17)25-21-15-18(11-12-23-21)19-8-5-14-27(16-19)22(28)10-6-13-26(2)3/h4,6-7,9-12,15,19H,5,8,13-14,16H2,1-3H3,(H,23,24,25)/b10-6+
InChIKeyKSDKCWAHPUXJGG-UXBLZVDNSA-N
XLogP3.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(1H-imidazol-5-yl)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 132765793
[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]-pyridazin-3-ylmethanone
CID 110111803
1-[4-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 171147530
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132777960
(5-methyl-1,2-oxazol-3-yl)-[(3R)-3-[2-(pyridin-2-ylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 125013777
(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one
CID 132778709
2-methoxy-2-methyl-1-[3-[2-(pyridin-2-ylamino)-4-pyridinyl]piperidin-1-yl]propan-1-one
CID 110111589
2-(dimethylamino)-1-[3-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110252918
(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 132766887
N-methyl-2-[(3S)-3-[2-(pyridin-2-ylamino)-4-pyridinyl]piperidin-1-yl]acetamide
CID 124991618
6-methyl-N-[4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-2-pyridinyl]pyridin-2-amine
CID 110111465
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one (CID 132765628) is (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one is Cc1cccc(Nc2cc(C3CCCN(C(=O)/C=C/CN(C)C)C3)ccn2)n1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is KSDKCWAHPUXJGG-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-7-4-9-20(24-17)25-21-15-18(11-12-23-21)19-8-5-14-27(16-19)22(28)10-6-13-26(2)3/h4,6-7,9-12,15,19H,5,8,13-14,16H2,1-3H3,(H,23,24,25)/b10-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 379.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 132765628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).