5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C30H32N8O2 — CID 178044475

About 5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044475) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044475
• Molecular Formula: C30H32N8O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.26
• IUPAC Name: 5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: CC(Oc1cc(-n2cccn2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1)C1CCCN1C
• InChI: InChI=1S/C30H32N8O2/c1-18(23-7-4-14-37(23)2)39-25-16-24(38-15-5-13-33-38)34-29(35-25)27-20-6-3-11-30(28(20)40-36-27)12-10-19-8-9-22(32)21(17-31)26(19)30/h5,8-9,13,15-16,18,23H,3-4,6-7,10-12,14,32H2,1-2H3
• InChIKey: ILDXHJHZQMFKGE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044475) is 5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is CC(Oc1cc(-n2cccn2)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-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is ILDXHJHZQMFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-18(23-7-4-14-37(23)2)39-25-16-24(38-15-5-13-33-38)34-29(35-25)27-20-6-3-11-30(28(20)40-36-27)12-10-19-8-9-22(32)21(17-31)26(19)30/h5,8-9,13,15-16,18,23H,3-4,6-7,10-12,14,32H2,1-2H3.

What are the key properties of 5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 536.64 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3'-[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]-6-pyrazol-1-ylpyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).