(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one

C23H26N6O — CID 132778311

IUPAC(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)N1CCCC(Cc2cccc(Nc3ccccn3)n2)C1
InChIInChI=1S/C23H26N6O/c1-28-20(12-14-25-28)10-11-23(30)29-15-5-6-18(17-29)16-19-7-4-9-22(26-19)27-21-8-2-3-13-24-21/h2-4,7-14,18H,5-6,15-17H2,1H3,(H,24,26,27)/b11-10+
InChIKeyDWACZDGKLFNZSX-ZHACJKMWSA-N
MW402.50 g/mol
LogP3.45
Rot. Bonds6

About (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 132778311) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID132778311
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)N1CCCC(Cc2cccc(Nc3ccccn3)n2)C1
InChIInChI=1S/C23H26N6O/c1-28-20(12-14-25-28)10-11-23(30)29-15-5-6-18(17-29)16-19-7-4-9-22(26-19)27-21-8-2-3-13-24-21/h2-4,7-14,18H,5-6,15-17H2,1H3,(H,24,26,27)/b11-10+
InChIKeyDWACZDGKLFNZSX-ZHACJKMWSA-N
XLogP3.45
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766834
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
3-methoxy-1-[(3R)-3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 95823817
(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
(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
3-(2-methylpyrazol-3-yl)-1-[2-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171147455
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132777960
(E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766509
(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766486
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one is Cn1nccc1/C=C/C(=O)N1CCCC(Cc2cccc(Nc3ccccn3)n2)C1.
What is the InChIKey of (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DWACZDGKLFNZSX-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H26N6O/c1-28-20(12-14-25-28)10-11-23(30)29-15-5-6-18(17-29)16-19-7-4-9-22(26-19)27-21-8-2-3-13-24-21/h2-4,7-14,18H,5-6,15-17H2,1H3,(H,24,26,27)/b11-10+.
What are the key properties of (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 402.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132778311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).