1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

C24H27N5O2 — CID 95835184

IUPAC1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC[C@H]2c2cccc(Nc3nc(C)cc(C)n3)n2)c1
InChIInChI=1S/C24H27N5O2/c1-16-13-17(2)26-24(25-16)28-22-11-5-9-20(27-22)21-10-6-12-29(21)23(30)15-18-7-4-8-19(14-18)31-3/h4-5,7-9,11,13-14,21H,6,10,12,15H2,1-3H3,(H,25,26,27,28)/t21-/m0/s1
InChIKeyITVSQHLROXCPBD-NRFANRHFSA-N
MW417.51 g/mol
LogP4.15
Rot. Bonds6

About 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 95835184) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID95835184
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC[C@H]2c2cccc(Nc3nc(C)cc(C)n3)n2)c1
InChIInChI=1S/C24H27N5O2/c1-16-13-17(2)26-24(25-16)28-22-11-5-9-20(27-22)21-10-6-12-29(21)23(30)15-18-7-4-8-19(14-18)31-3/h4-5,7-9,11,13-14,21H,6,10,12,15H2,1-3H3,(H,25,26,27,28)/t21-/m0/s1
InChIKeyITVSQHLROXCPBD-NRFANRHFSA-N
XLogP4.15
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95835797
[(2R)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 95835638
3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110265428
1-[2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110265611
2-(3-methoxyphenyl)-1-[2-[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]ethanone
CID 110264640
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
[(2R)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 95835820
2-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214719
2-amino-1-[2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110269783
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[(2R)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 95836277
1-[2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110269587

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 95835184) is 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC[C@H]2c2cccc(Nc3nc(C)cc(C)n3)n2)c1.
What is the InChIKey of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is ITVSQHLROXCPBD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-13-17(2)26-24(25-16)28-22-11-5-9-20(27-22)21-10-6-12-29(21)23(30)15-18-7-4-8-19(14-18)31-3/h4-5,7-9,11,13-14,21H,6,10,12,15H2,1-3H3,(H,25,26,27,28)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 417.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 95835184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).