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

C29H37N9O2S — CID 178105364

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

2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105364) has the molecular formula C29H37N9O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is 2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]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-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105364
• Molecular Formula: C29H37N9O2S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.28
• IUPAC Name: 2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: [H]/N=C/c1c(NCCO)nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc1NC(C)C1CCCN1C
• InChI: InChI=1S/C29H37N9O2S/c1-16(20-7-5-12-38(20)2)34-27-19(15-31)26(33-11-13-39)35-28(36-27)23-17-6-3-9-29(24(17)40-37-23)10-4-8-21-22(29)18(14-30)25(32)41-21/h15-16,20,31,39H,3-13,32H2,1-2H3,(H2,33,34,35,36)/b31-15+
• InChIKey: SEENAZFIGZTNJQ-IBBHUPRXSA-N
• XLogP: 3.90
• TPSA: 173.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]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-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105364) is 2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]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-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]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-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is [H]/N=C/c1c(NCCO)nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc1NC(C)C1CCCN1C.

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

The InChIKey is SEENAZFIGZTNJQ-IBBHUPRXSA-N. The full InChI is InChI=1S/C29H37N9O2S/c1-16(20-7-5-12-38(20)2)34-27-19(15-31)26(33-11-13-39)35-28(36-27)23-17-6-3-9-29(24(17)40-37-23)10-4-8-21-22(29)18(14-30)25(32)41-21/h15-16,20,31,39H,3-13,32H2,1-2H3,(H2,33,34,35,36)/b31-15+.

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

2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]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 575.74 g/mol, XLogP of 3.90, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(2-hydroxyethylamino)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]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 178105364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).