1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one

C23H20N4O3 — CID 141263218

IUPAC1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
SMILESCC(=O)COc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H20N4O3/c1-14(28)11-29-17-3-5-21-19(7-17)23(8-22(24)27-12-23)18-6-15(2-4-20(18)30-21)16-9-25-13-26-10-16/h2-10,13,27H,11-12,24H2,1H3/t23-/m0/s1
InChIKeyKUSUMBYTXLHNPX-QHCPKHFHSA-N
MW400.44 g/mol
LogP2.91
Rot. Bonds4

About 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one

1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one (PubChem CID 141263218) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one.

Molecular Properties

Compound Name1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
PubChem CID141263218
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
SMILESCC(=O)COc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H20N4O3/c1-14(28)11-29-17-3-5-21-19(7-17)23(8-22(24)27-12-23)18-6-15(2-4-20(18)30-21)16-9-25-13-26-10-16/h2-10,13,27H,11-12,24H2,1H3/t23-/m0/s1
InChIKeyKUSUMBYTXLHNPX-QHCPKHFHSA-N
XLogP2.91
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
CID 141263135
(3R)-2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263262
(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263200
2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile
CID 141263253
2',8'-dipyridin-3-ylspiro[1,2-dihydropyrrole-3,10'-chromeno[3,2-b]pyridine]-5-amine
CID 141263152
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine
CID 67383228
(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]
CID 151463693
(3S)-7'-bromo-3'-chlorospiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263181
2-(4-pyrimidin-5-ylphenoxy)acetamide
CID 154238696
1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol;(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine
CID 162008967

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one?
The IUPAC name of 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one (CID 141263218) is 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one.
What is the SMILES notation for 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one?
The canonical SMILES for 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one is CC(=O)COc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one?
The InChIKey is KUSUMBYTXLHNPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14(28)11-29-17-3-5-21-19(7-17)23(8-22(24)27-12-23)18-6-15(2-4-20(18)30-21)16-9-25-13-26-10-16/h2-10,13,27H,11-12,24H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one?
1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one has a molecular weight of 400.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one is sourced from PubChem (CID 141263218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).