1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one

C25H28N4O3 — CID 92615839

IUPAC1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one
SMILESCOc1ccc(OC(C)(C)C(=O)N2CCC[C@H]2c2ccc(-c3ccc(N)nc3)cn2)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,32-20-10-8-19(31-3)9-11-20)24(30)29-14-4-5-22(29)21-12-6-17(15-27-21)18-7-13-23(26)28-16-18/h6-13,15-16,22H,4-5,14H2,1-3H3,(H2,26,28)/t22-/m0/s1
InChIKeyGOXHHVLRZKTJFS-QFIPXVFZSA-N
MW432.52 g/mol
LogP4.26
Rot. Bonds6

About 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one

1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one (PubChem CID 92615839) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one
PubChem CID92615839
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one
SMILESCOc1ccc(OC(C)(C)C(=O)N2CCC[C@H]2c2ccc(-c3ccc(N)nc3)cn2)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,32-20-10-8-19(31-3)9-11-20)24(30)29-14-4-5-22(29)21-12-6-17(15-27-21)18-7-13-23(26)28-16-18/h6-13,15-16,22H,4-5,14H2,1-3H3,(H2,26,28)/t22-/m0/s1
InChIKeyGOXHHVLRZKTJFS-QFIPXVFZSA-N
XLogP4.26
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-2-methyl-1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 92615795
2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 126445455
1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 92615659
2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 97105106
[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
CID 92615840
1-[(3R)-3-[5-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95846969
2-(4-methoxyphenoxy)-2-methyl-1-[(2S)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92622976
[4-[5-(6-amino-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92615489
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
1-[4-[5-(6-amino-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 92615506
1-[(2R)-2-[5-(2-aminopyrimidin-5-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92617016
2-amino-2-ethyl-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 79814213

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one (CID 92615839) is 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one is COc1ccc(OC(C)(C)C(=O)N2CCC[C@H]2c2ccc(-c3ccc(N)nc3)cn2)cc1.
What is the InChIKey of 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one?
The InChIKey is GOXHHVLRZKTJFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,32-20-10-8-19(31-3)9-11-20)24(30)29-14-4-5-22(29)21-12-6-17(15-27-21)18-7-13-23(26)28-16-18/h6-13,15-16,22H,4-5,14H2,1-3H3,(H2,26,28)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one?
1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one has a molecular weight of 432.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one is sourced from PubChem (CID 92615839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).