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

C31H44N10O2S — CID 178104769

About 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(2-hydroxy-2-methylpropyl)-methylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178104769) has the molecular formula C31H44N10O2S and a molecular weight of 620.83 g/mol. Its IUPAC name is 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(2-hydroxy-2-methylpropyl)-methylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178104769
• Molecular Formula: C31H44N10O2S
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.34
• IUPAC Name: 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-[(2-hydroxy-2-methylpropyl)-methylamino]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)CC(C)(C)O)c1N
• InChI: InChI=1S/C31H44N10O2S/c1-17(20-10-8-14-39(20)4)41(35)29-23(33)28(40(5)16-30(2,3)42)36-27(37-29)24-18-9-6-12-31(25(18)43-38-24)13-7-11-21-22(31)19(15-32)26(34)44-21/h17,20,42H,6-14,16,33-35H2,1-5H3
• InChIKey: FVAGXNOVCWUMEM-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 183.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(2-hydroxy-2-methylpropyl)-methylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178104769) is 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(2-hydroxy-2-methylpropyl)-methylamino]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)CC(C)(C)O)c1N.

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

The InChIKey is FVAGXNOVCWUMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N10O2S/c1-17(20-10-8-14-39(20)4)41(35)29-23(33)28(40(5)16-30(2,3)42)36-27(37-29)24-18-9-6-12-31(25(18)43-38-24)13-7-11-21-22(31)19(15-32)26(34)44-21/h17,20,42H,6-14,16,33-35H2,1-5H3.

What are the key properties of 2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(2-hydroxy-2-methylpropyl)-methylamino]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 620.83 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 13 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-[(2-hydroxy-2-methylpropyl)-methylamino]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 178104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).