(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

C20H20N6OS — CID 132765889

IUPAC(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
SMILESCc1nc(Nc2nccs2)cc(C2CCN(C(=O)/C=C/c3cccnc3)C2)n1
InChIInChI=1S/C20H20N6OS/c1-14-23-17(11-18(24-14)25-20-22-8-10-28-20)16-6-9-26(13-16)19(27)5-4-15-3-2-7-21-12-15/h2-5,7-8,10-12,16H,6,9,13H2,1H3,(H,22,23,24,25)/b5-4+
InChIKeyFFILNVGJUMXIKS-SNAWJCMRSA-N
MW392.49 g/mol
LogP3.41
Rot. Bonds5

About (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

(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 (PubChem CID 132765889) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132765889
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name(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
SMILESCc1nc(Nc2nccs2)cc(C2CCN(C(=O)/C=C/c3cccnc3)C2)n1
InChIInChI=1S/C20H20N6OS/c1-14-23-17(11-18(24-14)25-20-22-8-10-28-20)16-6-9-26(13-16)19(27)5-4-15-3-2-7-21-12-15/h2-5,7-8,10-12,16H,6,9,13H2,1H3,(H,22,23,24,25)/b5-4+
InChIKeyFFILNVGJUMXIKS-SNAWJCMRSA-N
XLogP3.41
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.41
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

1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095428
2-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125009792
3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
CID 125000494
(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
(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
N-[2-methyl-6-(1-pyrazin-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 155985361
N-[2-methyl-6-(1-pyridin-3-ylazetidin-2-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 110270468
1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095429
(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
N-[2-methyl-6-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 124987053
N-[2-methyl-6-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 110255606
1-[4-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 171147530

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(Nc2nccs2)cc(C2CCN(C(=O)/C=C/c3cccnc3)C2)n1.
What is the InChIKey of (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?
The InChIKey is FFILNVGJUMXIKS-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-14-23-17(11-18(24-14)25-20-22-8-10-28-20)16-6-9-26(13-16)19(27)5-4-15-3-2-7-21-12-15/h2-5,7-8,10-12,16H,6,9,13H2,1H3,(H,22,23,24,25)/b5-4+.
What are the key properties of (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?
(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 has a molecular weight of 392.49 g/mol, XLogP of 3.41, 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-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 132765889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).