5-amino-3'-[4-[1-(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

C33H40N8O3 — CID 178044809

About 5-amino-3'-[4-[1-(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-(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 178044809) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 5-amino-3'-[4-[1-(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 Name: 5-amino-3'-[4-[1-(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: 178044809
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: 5-amino-3'-[4-[1-(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
• SMILES: CC(Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CCCN1C
• InChI: InChI=1S/C33H40N8O3/c1-20(25-6-4-13-40(25)2)43-27-15-26(41-14-12-36-32(17-41)18-42-19-32)37-31(38-27)29-22-5-3-10-33(30(22)44-39-29)11-9-21-7-8-24(35)23(16-34)28(21)33/h7-8,15,20,25,36H,3-6,9-14,17-19,35H2,1-2H3
• InChIKey: KTTJINLNLMXIRI-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-[4-[1-(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-(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 178044809) is 5-amino-3'-[4-[1-(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-(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-(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)C1CCCN1C.

What is the InChIKey of 5-amino-3'-[4-[1-(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 KTTJINLNLMXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-20(25-6-4-13-40(25)2)43-27-15-26(41-14-12-36-32(17-41)18-42-19-32)37-31(38-27)29-22-5-3-10-33(30(22)44-39-29)11-9-21-7-8-24(35)23(16-34)28(21)33/h7-8,15,20,25,36H,3-6,9-14,17-19,35H2,1-2H3.

What are the key properties of 5-amino-3'-[4-[1-(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-(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 596.74 g/mol, XLogP of 3.19, 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-(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 178044809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).