(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

C24H29N7O — CID 132766815

IUPAC(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
SMILESCc1cc(Nc2nc(C)cc(C)n2)cc(C2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1
InChIInChI=1S/C24H29N7O/c1-16-12-17(2)28-24(27-16)29-20-13-18(3)26-22(14-20)19-6-5-11-31(15-19)23(32)8-7-21-9-10-25-30(21)4/h7-10,12-14,19H,5-6,11,15H2,1-4H3,(H,26,27,28,29)/b8-7+
InChIKeyYFRSXKLQXSLICW-BQYQJAHWSA-N
MW431.54 g/mol
LogP3.69
Rot. Bonds5

About (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

(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 (PubChem CID 132766815) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132766815
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name(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
SMILESCc1cc(Nc2nc(C)cc(C)n2)cc(C2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1
InChIInChI=1S/C24H29N7O/c1-16-12-17(2)28-24(27-16)29-20-13-18(3)26-22(14-20)19-6-5-11-31(15-19)23(32)8-7-21-9-10-25-30(21)4/h7-10,12-14,19H,5-6,11,15H2,1-4H3,(H,26,27,28,29)/b8-7+
InChIKeyYFRSXKLQXSLICW-BQYQJAHWSA-N
XLogP3.69
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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-[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
1-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264963
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
5-[(3S)-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 95834921
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
[(3S)-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 95834881
3-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 110264929
2-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-N-methylacetamide
CID 110095008
1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76977640
[(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 95834919

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2nc(C)cc(C)n2)cc(C2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1.
What is the InChIKey of (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?
The InChIKey is YFRSXKLQXSLICW-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H29N7O/c1-16-12-17(2)28-24(27-16)29-20-13-18(3)26-22(14-20)19-6-5-11-31(15-19)23(32)8-7-21-9-10-25-30(21)4/h7-10,12-14,19H,5-6,11,15H2,1-4H3,(H,26,27,28,29)/b8-7+.
What are the key properties of (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?
(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 has a molecular weight of 431.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132766815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).