2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone

C26H31N5O2 — CID 95835797

IUPAC2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CN(C)CC(=O)N2CCC[C@@H]2c2cccc(Nc3cccc(C)n3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-19-8-4-13-24(27-19)29-25-14-6-11-22(28-25)23-12-7-15-31(23)26(32)18-30(2)17-20-9-5-10-21(16-20)33-3/h4-6,8-11,13-14,16,23H,7,12,15,17-18H2,1-3H3,(H,27,28,29)/t23-/m1/s1
InChIKeyUSBXASMMNIZZAZ-HSZRJFAPSA-N
MW445.57 g/mol
LogP4.33
Rot. Bonds8

About 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone

2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 95835797) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID95835797
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CN(C)CC(=O)N2CCC[C@@H]2c2cccc(Nc3cccc(C)n3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-19-8-4-13-24(27-19)29-25-14-6-11-22(28-25)23-12-7-15-31(23)26(32)18-30(2)17-20-9-5-10-21(16-20)33-3/h4-6,8-11,13-14,16,23H,7,12,15,17-18H2,1-3H3,(H,27,28,29)/t23-/m1/s1
InChIKeyUSBXASMMNIZZAZ-HSZRJFAPSA-N
XLogP4.33
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110265428
1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 95835184
2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 124946146
2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-(pyrimidin-2-ylamino)-2-pyridinyl]morpholin-4-yl]ethanone
CID 125023520
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110093679
1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95835363
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
1-[(2R)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 125002734
2-(dimethylamino)-1-[(2R)-2-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95835392
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95835106
2-[methyl(pyridin-3-ylmethyl)amino]-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]ethanone
CID 124977060
2-[benzyl(methyl)amino]-1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 51097378

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone (CID 95835797) is 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone is COc1cccc(CN(C)CC(=O)N2CCC[C@@H]2c2cccc(Nc3cccc(C)n3)n2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is USBXASMMNIZZAZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19-8-4-13-24(27-19)29-25-14-6-11-22(28-25)23-12-7-15-31(23)26(32)18-30(2)17-20-9-5-10-21(16-20)33-3/h4-6,8-11,13-14,16,23H,7,12,15,17-18H2,1-3H3,(H,27,28,29)/t23-/m1/s1.
What are the key properties of 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 445.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95835797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).