2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine

C25H26F2N4O2 — CID 67383228

IUPAC2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine
SMILESCC(C)(C)COc1ccc2c(c1)C1(CC(F)(F)C(N)N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H26F2N4O2/c1-23(2,3)13-32-17-5-7-21-19(9-17)24(12-25(26,27)22(28)31-24)18-8-15(4-6-20(18)33-21)16-10-29-14-30-11-16/h4-11,14,22,31H,12-13,28H2,1-3H3
InChIKeyIOXCKUZQZPEBGM-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.83
Rot. Bonds3

About 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine

2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine (PubChem CID 67383228) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine
PubChem CID67383228
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine
SMILESCC(C)(C)COc1ccc2c(c1)C1(CC(F)(F)C(N)N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H26F2N4O2/c1-23(2,3)13-32-17-5-7-21-19(9-17)24(12-25(26,27)22(28)31-24)18-8-15(4-6-20(18)33-21)16-10-29-14-30-11-16/h4-11,14,22,31H,12-13,28H2,1-3H3
InChIKeyIOXCKUZQZPEBGM-UHFFFAOYSA-N
XLogP4.83
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]
CID 151463693
1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
CID 141263218
7-(2,2-dimethylpropoxy)-5-methyl-3-pyridin-3-ylchromeno[2,3-c]pyridin-5-ol
CID 67241285
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
(6S)-3'-(2,2-dimethylpropoxy)-7'-(5-fluoro-3-pyridinyl)spiro[2,3-dihydro-1,4-oxazine-6,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67382700
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
CID 141263135
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67242781

Frequently Asked Questions

What is the IUPAC name of 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine?
The IUPAC name of 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine (CID 67383228) is 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine.
What is the SMILES notation for 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine?
The canonical SMILES for 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine is CC(C)(C)COc1ccc2c(c1)C1(CC(F)(F)C(N)N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine?
The InChIKey is IOXCKUZQZPEBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-23(2,3)13-32-17-5-7-21-19(9-17)24(12-25(26,27)22(28)31-24)18-8-15(4-6-20(18)33-21)16-10-29-14-30-11-16/h4-11,14,22,31H,12-13,28H2,1-3H3.
What are the key properties of 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine?
2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine has a molecular weight of 452.51 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine is sourced from PubChem (CID 67383228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).