5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C33H39FN8O3 — CID 178044125

IUPAC5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
SMILESCC(Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C
InChIInChI=1S/C33H39FN8O3/c1-19(25-12-21(34)15-41(25)2)44-27-13-26(42-11-10-37-32(16-42)17-43-18-32)38-31(39-27)29-22-4-3-8-33(30(22)45-40-29)9-7-20-5-6-24(36)23(14-35)28(20)33/h5-6,13,19,21,25,37H,3-4,7-12,15-18,36H2,1-2H3
InChIKeyPBKQXCMLGGEDCB-UHFFFAOYSA-N
MW614.73 g/mol
LogP3.14
Rot. Bonds5

About 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044125) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
PubChem CID178044125
Molecular FormulaC33H39FN8O3
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Name5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
SMILESCC(Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C
InChIInChI=1S/C33H39FN8O3/c1-19(25-12-21(34)15-41(25)2)44-27-13-26(42-11-10-37-32(16-42)17-43-18-32)38-31(39-27)29-22-4-3-8-33(30(22)45-40-29)9-7-20-5-6-24(36)23(14-35)28(20)33/h5-6,13,19,21,25,37H,3-4,7-12,15-18,36H2,1-2H3
InChIKeyPBKQXCMLGGEDCB-UHFFFAOYSA-N
XLogP3.14
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile with MolForge

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Related Compounds

US20240174690, Example II-148
CID 168850595
US20240174690, Example II-150
CID 168850789
US20240174690, Example II-165
CID 170025455
(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850969
(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 171595592
2-[(2R,4S)-4-[2-[5-[2-(2,6-difluorophenyl)propan-2-yl]-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxypiperidin-2-yl]acetonitrile
CID 172217631
2-[(2R,4S)-4-[2-[5-[2-(2,6-difluorophenyl)propan-2-yl]-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxypiperidin-2-yl]acetonitrile
CID 172217680
2-[(2R,4S)-4-[2-[5-[2-(2,6-difluorophenyl)propan-2-yl]-4-methyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxypiperidin-2-yl]acetonitrile
CID 172217740
6-Amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
CID 178044118
(3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044119
(7R)-2'-amino-3-[9-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]purin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044135
(3S)-5-amino-3'-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
CID 178044145

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The IUPAC name of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044125) is 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-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'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The canonical SMILES for 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is CC(Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C.
What is the InChIKey of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
The InChIKey is PBKQXCMLGGEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-19(25-12-21(34)15-41(25)2)44-27-13-26(42-11-10-37-32(16-42)17-43-18-32)38-31(39-27)29-22-4-3-8-33(30(22)45-40-29)9-7-20-5-6-24(36)23(14-35)28(20)33/h5-6,13,19,21,25,37H,3-4,7-12,15-18,36H2,1-2H3.
What are the key properties of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?
5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 614.73 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).