5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C28H30N8O — CID 178044313

IUPAC5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
SMILESCC(C1CCCN1C)n1ncc2cnc(-c3noc4c3CCCC43CCc4ccc(N)c(C#N)c43)nc21
InChIInChI=1S/C28H30N8O/c1-16(22-6-4-12-35(22)2)36-27-18(15-32-36)14-31-26(33-27)24-19-5-3-10-28(25(19)37-34-24)11-9-17-7-8-21(30)20(13-29)23(17)28/h7-8,14-16,22H,3-6,9-12,30H2,1-2H3
InChIKeyUDUVSLOWHUXBKQ-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.16
Rot. Bonds3

About 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044313) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
PubChem CID178044313
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
SMILESCC(C1CCCN1C)n1ncc2cnc(-c3noc4c3CCCC43CCc4ccc(N)c(C#N)c43)nc21
InChIInChI=1S/C28H30N8O/c1-16(22-6-4-12-35(22)2)36-27-18(15-32-36)14-31-26(33-27)24-19-5-3-10-28(25(19)37-34-24)11-9-17-7-8-21(30)20(13-29)23(17)28/h7-8,14-16,22H,3-6,9-12,30H2,1-2H3
InChIKeyUDUVSLOWHUXBKQ-UHFFFAOYSA-N
XLogP4.16
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044949
(7R)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-[7-oxo-6-[(3S)-oxolan-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044150
5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044475
2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104820
(3S)-5-amino-3'-[4-(4-methylidenepiperidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044562
(7S)-2'-amino-3-[4-(cyclopropylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105006
(3S)-5-amino-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044930
(7S)-2'-amino-3-[4-[(3S)-3-cyano-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106282
(3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044147
(7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106746
(3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044482
(7R)-2'-amino-3-[4-[(3R)-2,2-dimethylazetidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044619

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The IUPAC name of 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044313) is 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.
What is the SMILES notation for 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The canonical SMILES for 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is CC(C1CCCN1C)n1ncc2cnc(-c3noc4c3CCCC43CCc4ccc(N)c(C#N)c43)nc21.
What is the InChIKey of 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The InChIKey is UDUVSLOWHUXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-16(22-6-4-12-35(22)2)36-27-18(15-32-36)14-31-26(33-27)24-19-5-3-10-28(25(19)37-34-24)11-9-17-7-8-21(30)20(13-29)23(17)28/h7-8,14-16,22H,3-6,9-12,30H2,1-2H3.
What are the key properties of 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 494.60 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3'-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).