3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

C21H22N6O — CID 125017259

IUPAC3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1
InChIInChI=1S/C21H22N6O/c28-19(8-7-16-5-2-1-3-6-16)27-14-10-17(15-27)18-9-13-24-21(25-18)26-20-22-11-4-12-23-20/h1-6,9,11-13,17H,7-8,10,14-15H2,(H,22,23,24,25,26)/t17-/m0/s1
InChIKeyXGFHXMLUVDXFMI-KRWDZBQOSA-N
MW374.45 g/mol
LogP2.96
Rot. Bonds6

About 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 125017259) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID125017259
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1
InChIInChI=1S/C21H22N6O/c28-19(8-7-16-5-2-1-3-6-16)27-14-10-17(15-27)18-9-13-24-21(25-18)26-20-22-11-4-12-23-20/h1-6,9,11-13,17H,7-8,10,14-15H2,(H,22,23,24,25,26)/t17-/m0/s1
InChIKeyXGFHXMLUVDXFMI-KRWDZBQOSA-N
XLogP2.96
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.96
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
3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 127252127
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
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
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125015542
2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 127252112
2-amino-1-[4-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 171687270
2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837849
phenyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252094
2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (CID 125017259) is 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1.
What is the InChIKey of 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is XGFHXMLUVDXFMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O/c28-19(8-7-16-5-2-1-3-6-16)27-14-10-17(15-27)18-9-13-24-21(25-18)26-20-22-11-4-12-23-20/h1-6,9,11-13,17H,7-8,10,14-15H2,(H,22,23,24,25,26)/t17-/m0/s1.
What are the key properties of 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 374.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 125017259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).