5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C33H36FN9O3 — CID 178044216

About 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044216) has the molecular formula C33H36FN9O3 and a molecular weight of 625.71 g/mol. Its IUPAC name is 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044216
• Molecular Formula: C33H36FN9O3
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.29
• IUPAC Name: 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: CC(Oc1nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)nc2c1ncn2C1CNC12COC2)C1CC(F)CN1C
• InChI: InChI=1S/C33H36FN9O3/c1-17(23-10-19(34)13-42(23)2)45-31-27-30(43(16-37-27)24-12-38-33(24)14-44-15-33)39-29(40-31)26-20-4-3-8-32(28(20)46-41-26)9-7-18-5-6-22(36)21(11-35)25(18)32/h5-6,16-17,19,23-24,38H,3-4,7-10,12-15,36H2,1-2H3
• InChIKey: LKECSHMVIFFHMJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044216) is 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-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'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is CC(Oc1nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)nc2c1ncn2C1CNC12COC2)C1CC(F)CN1C.

What is the InChIKey of 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is LKECSHMVIFFHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O3/c1-17(23-10-19(34)13-42(23)2)45-31-27-30(43(16-37-27)24-12-38-33(24)14-44-15-33)39-29(40-31)26-20-4-3-8-32(28(20)46-41-26)9-7-18-5-6-22(36)21(11-35)25(18)32/h5-6,16-17,19,23-24,38H,3-4,7-10,12-15,36H2,1-2H3.

What are the key properties of 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 625.71 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3'-[6-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-9-(6-oxa-1-azaspiro[3.3]heptan-3-yl)purin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).