[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone

C21H24N6OS — CID 92592729

IUPAC[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(C)ncc2-c2ccncc2)s1
InChIInChI=1S/C21H24N6OS/c1-4-23-21-25-13(2)19(29-21)20(28)27-11-5-6-17(27)18-16(12-24-14(3)26-18)15-7-9-22-10-8-15/h7-10,12,17H,4-6,11H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyPUKCXHJCGULOMK-QGZVFWFLSA-N
MW408.53 g/mol
LogP4.02
Rot. Bonds5

About [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone

[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 92592729) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID92592729
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(C)ncc2-c2ccncc2)s1
InChIInChI=1S/C21H24N6OS/c1-4-23-21-25-13(2)19(29-21)20(28)27-11-5-6-17(27)18-16(12-24-14(3)26-18)15-7-9-22-10-8-15/h7-10,12,17H,4-6,11H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyPUKCXHJCGULOMK-QGZVFWFLSA-N
XLogP4.02
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[(2R)-2-[5-(3-methyl-4-pyridinyl)-2-propylpyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 92590567
[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 110218342
(6-methoxy-3-pyridinyl)-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92565288
2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92593696
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
CID 125008432
[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110120810
[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]pyrrolidin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 92588324
[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 110218191
[(2S)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 92554818
[(2R)-2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 92554817
2-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565278
2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565271

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone (CID 92592729) is [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone is CCNc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc(C)ncc2-c2ccncc2)s1.
What is the InChIKey of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PUKCXHJCGULOMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-4-23-21-25-13(2)19(29-21)20(28)27-11-5-6-17(27)18-16(12-24-14(3)26-18)15-7-9-22-10-8-15/h7-10,12,17H,4-6,11H2,1-3H3,(H,23,25)/t17-/m1/s1.
What are the key properties of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 408.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92592729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).