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

C33H41N7O4 — CID 178044720

About 5-amino-3'-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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 178044720) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is 5-amino-3'-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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: 178044720
• Molecular Formula: C33H41N7O4
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.32
• IUPAC Name: 5-amino-3'-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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: COC1CCN(C)C1C(C)Oc1cc(OC2CNC2(C)C)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1
• InChI: InChI=1S/C33H41N7O4/c1-18(29-23(41-5)11-14-40(29)4)42-25-15-26(43-24-17-36-32(24,2)3)38-31(37-25)28-20-7-6-12-33(30(20)44-39-28)13-10-19-8-9-22(35)21(16-34)27(19)33/h8-9,15,18,23-24,29,36H,6-7,10-14,17,35H2,1-5H3
• InChIKey: MEPMBELNIOQINO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	3.77
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-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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 178044720) is 5-amino-3'-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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 COC1CCN(C)C1C(C)Oc1cc(OC2CNC2(C)C)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1.

What is the InChIKey of 5-amino-3'-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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 MEPMBELNIOQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-18(29-23(41-5)11-14-40(29)4)42-25-15-26(43-24-17-36-32(24,2)3)38-31(37-25)28-20-7-6-12-33(30(20)44-39-28)13-10-19-8-9-22(35)21(16-34)27(19)33/h8-9,15,18,23-24,29,36H,6-7,10-14,17,35H2,1-5H3.

What are the key properties of 5-amino-3'-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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 599.74 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3'-[4-(2,2-dimethylazetidin-3-yl)oxy-6-[1-(3-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 178044720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).