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

C24H28N6O — CID 132766444

IUPAC(E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cc(Nc2ncccc2C)cc(C2CCCN(C(=O)/C=C/c3cnn(C)c3)C2)n1
InChIInChI=1S/C24H28N6O/c1-17-6-4-10-25-24(17)28-21-12-18(2)27-22(13-21)20-7-5-11-30(16-20)23(31)9-8-19-14-26-29(3)15-19/h4,6,8-10,12-15,20H,5,7,11,16H2,1-3H3,(H,25,27,28)/b9-8+
InChIKeyUJJZARLIDQMKBO-CMDGGOBGSA-N
MW416.53 g/mol
LogP3.99
Rot. Bonds5

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

(E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 132766444) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID132766444
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cc(Nc2ncccc2C)cc(C2CCCN(C(=O)/C=C/c3cnn(C)c3)C2)n1
InChIInChI=1S/C24H28N6O/c1-17-6-4-10-25-24(17)28-21-12-18(2)27-22(13-21)20-7-5-11-30(16-20)23(31)9-8-19-14-26-29(3)15-19/h4,6,8-10,12-15,20H,5,7,11,16H2,1-3H3,(H,25,27,28)/b9-8+
InChIKeyUJJZARLIDQMKBO-CMDGGOBGSA-N
XLogP3.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-(furan-2-yl)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 171147493
cyclopentyl-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone
CID 110264956
(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
(E)-1-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766815
3-(2-ethylimidazol-1-yl)-1-[(3R)-3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95834893
3-(1-methylpyrazol-4-yl)-1-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171147335
(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
2-[(3S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-6-methyl-N-(3-methyl-2-pyridinyl)pyridin-4-amine
CID 95834977
methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919115
(2-amino-3-pyridinyl)-[(3S)-3-[6-methyl-4-(4-methylanilino)-2-pyridinyl]piperidin-1-yl]methanone
CID 124958014
1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 171147362
(E)-1-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 124952111

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 132766444) is (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cc1cc(Nc2ncccc2C)cc(C2CCCN(C(=O)/C=C/c3cnn(C)c3)C2)n1.
What is the InChIKey of (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is UJJZARLIDQMKBO-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H28N6O/c1-17-6-4-10-25-24(17)28-21-12-18(2)27-22(13-21)20-7-5-11-30(16-20)23(31)9-8-19-14-26-29(3)15-19/h4,6,8-10,12-15,20H,5,7,11,16H2,1-3H3,(H,25,27,28)/b9-8+.
What are the key properties of (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).