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

C28H38N10OS — CID 178107052

About 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(dimethylamino)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]-6-(dimethylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178107052) has the molecular formula C28H38N10OS and a molecular weight of 562.75 g/mol. Its IUPAC name is 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(dimethylamino)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]-6-(dimethylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178107052
• Molecular Formula: C28H38N10OS
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(dimethylamino)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)nc(N(C)C)c1N
• InChI: InChI=1S/C28H38N10OS/c1-15(18-9-7-13-37(18)4)38(32)27-21(30)26(36(2)3)33-25(34-27)22-16-8-5-11-28(23(16)39-35-22)12-6-10-19-20(28)17(14-29)24(31)40-19/h15,18H,5-13,30-32H2,1-4H3
• InChIKey: HPYQVMVJTIICMP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 163.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-6-(dimethylamino)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]-6-(dimethylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178107052) is 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(dimethylamino)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]-6-(dimethylamino)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]-6-(dimethylamino)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)nc(N(C)C)c1N.

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

The InChIKey is HPYQVMVJTIICMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N10OS/c1-15(18-9-7-13-37(18)4)38(32)27-21(30)26(36(2)3)33-25(34-27)22-16-8-5-11-28(23(16)39-35-22)12-6-10-19-20(28)17(14-29)24(31)40-19/h15,18H,5-13,30-32H2,1-4H3.

What are the key properties of 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(dimethylamino)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]-6-(dimethylamino)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 562.75 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 12 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]-6-(dimethylamino)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 178107052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).