5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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

C32H34FN9O2 — CID 178044494

About 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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

5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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 (PubChem CID 178044494) has the molecular formula C32H34FN9O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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.

Molecular Properties

• Compound Name: 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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
• PubChem CID: 178044494
• Molecular Formula: C32H34FN9O2
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.28
• IUPAC Name: 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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
• SMILES: CC(Oc1cc(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C
• InChI: InChI=1S/C32H34FN9O2/c1-17(25-10-20(33)16-41(25)2)43-27-11-26(42-15-19-13-36-14-24(19)39-42)37-31(38-27)29-21-4-3-8-32(30(21)44-40-29)9-7-18-5-6-23(35)22(12-34)28(18)32/h5-6,11,15,17,20,25,36H,3-4,7-10,13-14,16,35H2,1-2H3
• InChIKey: UHMMILBFYMGNCN-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 143.94 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	595.68
LogP ≤ 5	3.75
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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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?

The IUPAC name of 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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 178044494) is 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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.

What is the SMILES notation for 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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?

The canonical SMILES for 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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 is CC(Oc1cc(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C.

What is the InChIKey of 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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?

The InChIKey is UHMMILBFYMGNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O2/c1-17(25-10-20(33)16-41(25)2)43-27-11-26(42-15-19-13-36-14-24(19)39-42)37-31(38-27)29-21-4-3-8-32(30(21)44-40-29)9-7-18-5-6-23(35)22(12-34)28(18)32/h5-6,11,15,17,20,25,36H,3-4,7-10,13-14,16,35H2,1-2H3.

What are the key properties of 5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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?

5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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 has a molecular weight of 595.68 g/mol, XLogP of 3.75, 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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[1-(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 is sourced from PubChem (CID 178044494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).