(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C23H27N7O — CID 132766483

IUPAC(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nc(Nc2ccccn2)cc(C2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1
InChIInChI=1S/C23H27N7O/c1-15-19(16(2)29(4)28-15)8-9-23(31)30-12-10-18(14-30)20-13-22(26-17(3)25-20)27-21-7-5-6-11-24-21/h5-9,11,13,18H,10,12,14H2,1-4H3,(H,24,25,26,27)/b9-8+
InChIKeyFLYMWDUFTLISJA-CMDGGOBGSA-N
MW417.52 g/mol
LogP3.30
Rot. Bonds5

About (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 132766483) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID132766483
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nc(Nc2ccccn2)cc(C2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1
InChIInChI=1S/C23H27N7O/c1-15-19(16(2)29(4)28-15)8-9-23(31)30-12-10-18(14-30)20-13-22(26-17(3)25-20)27-21-7-5-6-11-24-21/h5-9,11,13,18H,10,12,14H2,1-4H3,(H,24,25,26,27)/b9-8+
InChIKeyFLYMWDUFTLISJA-CMDGGOBGSA-N
XLogP3.30
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-[5-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766485
(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
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
2-[(3R)-3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propane-1,3-diol
CID 95844663
(E)-1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 132765889
(E)-1-[3-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 132766865
3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 171147302
(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
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
2-methyl-6-[(2S)-piperidin-2-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 124953762
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
1-[3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 171147390

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 132766483) is (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nc(Nc2ccccn2)cc(C2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1.
What is the InChIKey of (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is FLYMWDUFTLISJA-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H27N7O/c1-15-19(16(2)29(4)28-15)8-9-23(31)30-12-10-18(14-30)20-13-22(26-17(3)25-20)27-21-7-5-6-11-24-21/h5-9,11,13,18H,10,12,14H2,1-4H3,(H,24,25,26,27)/b9-8+.
What are the key properties of (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 417.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).