5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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

C33H38FN9O2 — CID 178044149

About 5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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 178044149) has the molecular formula C33H38FN9O2 and a molecular weight of 611.73 g/mol. Its IUPAC name is 5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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: 178044149
• Molecular Formula: C33H38FN9O2
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.31
• IUPAC Name: 5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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(/N=C/C2=C(N)CN(C)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C
• InChI: InChI=1S/C33H38FN9O2/c1-18(26-11-21(34)16-43(26)3)44-28-12-27(38-14-20-15-42(2)17-25(20)37)39-32(40-28)30-22-5-4-9-33(31(22)45-41-30)10-8-19-6-7-24(36)23(13-35)29(19)33/h6-7,12,14,18,21,26H,4-5,8-11,15-17,36-37H2,1-3H3/b38-14+
• InChIKey: ASSUWJZRIMDXBF-PMCRKUBMSA-N
• XLogP: 3.82
• TPSA: 155.71 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	611.73
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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 178044149) is 5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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(/N=C/C2=C(N)CN(C)C2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CC(F)CN1C.

What is the InChIKey of 5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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 ASSUWJZRIMDXBF-PMCRKUBMSA-N. The full InChI is InChI=1S/C33H38FN9O2/c1-18(26-11-21(34)16-43(26)3)44-28-12-27(38-14-20-15-42(2)17-25(20)37)39-32(40-28)30-22-5-4-9-33(31(22)45-41-30)10-8-19-6-7-24(36)23(13-35)29(19)33/h6-7,12,14,18,21,26H,4-5,8-11,15-17,36-37H2,1-3H3/b38-14+.

What are the key properties of 5-amino-3'-[4-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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 611.73 g/mol, XLogP of 3.82, 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-[(E)-(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)methylideneamino]-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 178044149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).