5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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

C34H42N8O3 — CID 178044676

About 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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

5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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 (PubChem CID 178044676) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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.

Molecular Properties

• Compound Name: 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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
• PubChem CID: 178044676
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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
• SMILES: COC1CC(C(C)Oc2cc(N3CCNC4(CC4)C3)nc(-c3noc4c3CCCC43CCc4ccc(N)c(C#N)c43)n2)N(C)C1
• InChI: InChI=1S/C34H42N8O3/c1-20(26-15-22(43-3)18-41(26)2)44-28-16-27(42-14-13-37-33(19-42)11-12-33)38-32(39-28)30-23-5-4-9-34(31(23)45-40-30)10-8-21-6-7-25(36)24(17-35)29(21)34/h6-7,16,20,22,26,37H,4-5,8-15,18-19,36H2,1-3H3
• InChIKey: FENKJYBKVRUYNN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	3.58
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-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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?

The IUPAC name of 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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 178044676) is 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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.

What is the SMILES notation for 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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?

The canonical SMILES for 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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 is COC1CC(C(C)Oc2cc(N3CCNC4(CC4)C3)nc(-c3noc4c3CCCC43CCc4ccc(N)c(C#N)c43)n2)N(C)C1.

What is the InChIKey of 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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?

The InChIKey is FENKJYBKVRUYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-20(26-15-22(43-3)18-41(26)2)44-28-16-27(42-14-13-37-33(19-42)11-12-33)38-32(39-28)30-23-5-4-9-34(31(23)45-40-30)10-8-21-6-7-25(36)24(17-35)29(21)34/h6-7,16,20,22,26,37H,4-5,8-15,18-19,36H2,1-3H3.

What are the key properties of 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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?

5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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 has a molecular weight of 610.76 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[1-(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 is sourced from PubChem (CID 178044676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).