(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

C24H27N5OS — CID 132766865

IUPAC(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
SMILESCc1nc(Nc2nc(C)c(C)s2)cc(C2CCCN(C(=O)/C=C/c3ccccc3)C2)n1
InChIInChI=1S/C24H27N5OS/c1-16-17(2)31-24(25-16)28-22-14-21(26-18(3)27-22)20-10-7-13-29(15-20)23(30)12-11-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3,(H,25,26,27,28)/b12-11+
InChIKeyCNJIUEYHHMJWJS-VAWYXSNFSA-N
MW433.58 g/mol
LogP5.02
Rot. Bonds5

About (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

(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 (PubChem CID 132766865) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132766865
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name(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
SMILESCc1nc(Nc2nc(C)c(C)s2)cc(C2CCCN(C(=O)/C=C/c3ccccc3)C2)n1
InChIInChI=1S/C24H27N5OS/c1-16-17(2)31-24(25-16)28-22-14-21(26-18(3)27-22)20-10-7-13-29(15-20)23(30)12-11-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3,(H,25,26,27,28)/b12-11+
InChIKeyCNJIUEYHHMJWJS-VAWYXSNFSA-N
XLogP5.02
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.02
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-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 124952111
(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-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 132766736
(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-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699
4,5-dimethyl-N-[2-methyl-6-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 124952376
4,5-dimethyl-N-(2-methyl-6-pyrrolidin-3-ylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 175662288
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
(E)-3-phenyl-1-(3-pyrazin-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 110102492
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
(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
1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 125004494

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(Nc2nc(C)c(C)s2)cc(C2CCCN(C(=O)/C=C/c3ccccc3)C2)n1.
What is the InChIKey of (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?
The InChIKey is CNJIUEYHHMJWJS-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-16-17(2)31-24(25-16)28-22-14-21(26-18(3)27-22)20-10-7-13-29(15-20)23(30)12-11-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3,(H,25,26,27,28)/b12-11+.
What are the key properties of (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?
(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 has a molecular weight of 433.58 g/mol, XLogP of 5.02, 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-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 132766865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).