(E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one

C20H23N7OS — CID 132766283

IUPAC(E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)/C=C/c2cnc[nH]2)n1
InChIInChI=1S/C20H23N7OS/c1-13-9-17(26-20-24-14(2)11-29-20)25-19(23-13)16-5-3-4-8-27(16)18(28)7-6-15-10-21-12-22-15/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,21,22)(H,23,24,25,26)/b7-6+
InChIKeyAGFWJKJQWSTFPV-VOTSOKGWSA-N
MW409.52 g/mol
LogP3.78
Rot. Bonds5

About (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 132766283) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID132766283
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name(E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)/C=C/c2cnc[nH]2)n1
InChIInChI=1S/C20H23N7OS/c1-13-9-17(26-20-24-14(2)11-29-20)25-19(23-13)16-5-3-4-8-27(16)18(28)7-6-15-10-21-12-22-15/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,21,22)(H,23,24,25,26)/b7-6+
InChIKeyAGFWJKJQWSTFPV-VOTSOKGWSA-N
XLogP3.78
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[2-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 171147383
1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 171147322
(E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 132766634
1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 171147376
(E)-3-(1H-imidazol-5-yl)-1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 132765965
2-methoxy-1-[(2R)-2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95842353
2-methoxy-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110269592
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
(E)-1-[2-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766167
(E)-3-(1H-imidazol-5-yl)-1-[2-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]azetidin-1-yl]prop-2-en-1-one
CID 132765526
(E)-3-(1-methylpyrazol-4-yl)-1-[2-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 132766132
(E)-3-(1H-imidazol-5-yl)-1-[2-[3-(pyrimidin-2-ylamino)pyrazin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 132770956

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 132766283) is (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one is Cc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)/C=C/c2cnc[nH]2)n1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AGFWJKJQWSTFPV-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-13-9-17(26-20-24-14(2)11-29-20)25-19(23-13)16-5-3-4-8-27(16)18(28)7-6-15-10-21-12-22-15/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,21,22)(H,23,24,25,26)/b7-6+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 409.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132766283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).