2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C26H33N9OS — CID 178105404

About 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105404) has the molecular formula C26H33N9OS and a molecular weight of 519.68 g/mol. Its IUPAC name is 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105404
• Molecular Formula: C26H33N9OS
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C1CCCN1C)N(N)c1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)ncc1N
• InChI: InChI=1S/C26H33N9OS/c1-14(18-7-5-11-34(18)2)35(30)25-17(28)13-31-24(32-25)21-15-6-3-9-26(22(15)36-33-21)10-4-8-19-20(26)16(12-27)23(29)37-19/h13-14,18H,3-11,28-30H2,1-2H3
• InChIKey: QCEJCAIKSABEMF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 160.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105404) is 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C1CCCN1C)N(N)c1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)ncc1N.

What is the InChIKey of 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is QCEJCAIKSABEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9OS/c1-14(18-7-5-11-34(18)2)35(30)25-17(28)13-31-24(32-25)21-15-6-3-9-26(22(15)36-33-21)10-4-8-19-20(26)16(12-27)23(29)37-19/h13-14,18H,3-11,28-30H2,1-2H3.

What are the key properties of 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 519.68 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).