2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C21H21N5O2 — CID 127252112

IUPAC2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC(c2ccnc(Nc3ccccn3)n2)C1
InChIInChI=1S/C21H21N5O2/c27-20(15-28-17-6-2-1-3-7-17)26-13-10-16(14-26)18-9-12-23-21(24-18)25-19-8-4-5-11-22-19/h1-9,11-12,16H,10,13-15H2,(H,22,23,24,25)
InChIKeyBEXWDQRZNWVTLG-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.01
Rot. Bonds6

About 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 127252112) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID127252112
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC(c2ccnc(Nc3ccccn3)n2)C1
InChIInChI=1S/C21H21N5O2/c27-20(15-28-17-6-2-1-3-7-17)26-13-10-16(14-26)18-9-12-23-21(24-18)25-19-8-4-5-11-22-19/h1-9,11-12,16H,10,13-15H2,(H,22,23,24,25)
InChIKeyBEXWDQRZNWVTLG-UHFFFAOYSA-N
XLogP3.01
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-1-[(3R)-3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 124947397
phenyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252094
cyclohexyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155902293
3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125017259
2-cyclopentyl-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 127252138
2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 125001841
phenyl-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252097
2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124962657
2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118740118
(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 127252127
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125015542

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 127252112) is 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCC(c2ccnc(Nc3ccccn3)n2)C1.
What is the InChIKey of 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BEXWDQRZNWVTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20(15-28-17-6-2-1-3-7-17)26-13-10-16(14-26)18-9-12-23-21(24-18)25-19-8-4-5-11-22-19/h1-9,11-12,16H,10,13-15H2,(H,22,23,24,25).
What are the key properties of 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 375.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 127252112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).