(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

C19H21N7OS — CID 132765965

IUPAC(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
SMILESCc1csc(Nc2cc(C3CCN(C(=O)/C=C/c4cnc[nH]4)C3)nc(C)n2)n1
InChIInChI=1S/C19H21N7OS/c1-12-10-28-19(22-12)25-17-7-16(23-13(2)24-17)14-5-6-26(9-14)18(27)4-3-15-8-20-11-21-15/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,20,21)(H,22,23,24,25)/b4-3+
InChIKeyTZMJZNGZRLAUBM-ONEGZZNKSA-N
MW395.49 g/mol
LogP3.05
Rot. Bonds5

About (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

(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 (PubChem CID 132765965) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132765965
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(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
SMILESCc1csc(Nc2cc(C3CCN(C(=O)/C=C/c4cnc[nH]4)C3)nc(C)n2)n1
InChIInChI=1S/C19H21N7OS/c1-12-10-28-19(22-12)25-17-7-16(23-13(2)24-17)14-5-6-26(9-14)18(27)4-3-15-8-20-11-21-15/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,20,21)(H,22,23,24,25)/b4-3+
InChIKeyTZMJZNGZRLAUBM-ONEGZZNKSA-N
XLogP3.05
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.05
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-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

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
1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095429
2-methyl-1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110096032
(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
2-methoxy-1-[(3R)-3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124942190
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-[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
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)-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
N-[6-[(3S)-1-ethylpyrrolidin-3-yl]-2-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 124985635
N-[6-(azetidin-3-yl)-2-methylpyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 175659929
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1csc(Nc2cc(C3CCN(C(=O)/C=C/c4cnc[nH]4)C3)nc(C)n2)n1.
What is the InChIKey of (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?
The InChIKey is TZMJZNGZRLAUBM-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-12-10-28-19(22-12)25-17-7-16(23-13(2)24-17)14-5-6-26(9-14)18(27)4-3-15-8-20-11-21-15/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,20,21)(H,22,23,24,25)/b4-3+.
What are the key properties of (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?
(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 has a molecular weight of 395.49 g/mol, XLogP of 3.05, 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-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132765965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).