2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C34H41N7O5 — CID 178044491

About 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044491) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044491
• Molecular Formula: C34H41N7O5
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.32
• IUPAC Name: 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: COC1CCN(C)C1C(C)Oc1cc(OC2CNC23COC3)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1
• InChI: InChI=1S/C34H41N7O5/c1-19(30-24(42-3)10-13-41(30)2)44-26-14-27(45-25-16-37-34(25)17-43-18-34)39-32(38-26)29-21-7-5-12-33(31(21)46-40-29)11-4-6-20-8-9-23(36)22(15-35)28(20)33/h8-9,14,19,24-25,30,37H,4-7,10-13,16-18,36H2,1-3H3
• InChIKey: WMKRSELSRZUPRM-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 153.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044491) is 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is COC1CCN(C)C1C(C)Oc1cc(OC2CNC23COC3)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1.

What is the InChIKey of 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is WMKRSELSRZUPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5/c1-19(30-24(42-3)10-13-41(30)2)44-26-14-27(45-25-16-37-34(25)17-43-18-34)39-32(38-26)29-21-7-5-12-33(31(21)46-40-29)11-4-6-20-8-9-23(36)22(15-35)28(20)33/h8-9,14,19,24-25,30,37H,4-7,10-13,16-18,36H2,1-3H3.

What are the key properties of 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 627.75 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]-6-(6-oxa-1-azaspiro[3.3]heptan-3-yloxy)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).