2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C31H41FN10O3S — CID 178105450

About 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105450) has the molecular formula C31H41FN10O3S and a molecular weight of 652.80 g/mol. Its IUPAC name is 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105450
• Molecular Formula: C31H41FN10O3S
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.31
• IUPAC Name: 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C1CC(F)CN1C)N(N)c1nc(-c2noc3c2COCC32CCCc3sc(N)c(C#N)c32)nc(N2CCCC(C)(O)C2)c1N
• InChI: InChI=1S/C31H41FN10O3S/c1-16(20-10-17(32)12-40(20)3)42(36)29-23(34)28(41-9-5-7-30(2,43)14-41)37-27(38-29)24-19-13-44-15-31(25(19)45-39-24)8-4-6-21-22(31)18(11-33)26(35)46-21/h16-17,20,43H,4-10,12-15,34-36H2,1-3H3
• InChIKey: IHGRGZFPZXAORL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 192.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105450) is 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

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

The canonical SMILES for 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C1CC(F)CN1C)N(N)c1nc(-c2noc3c2COCC32CCCc3sc(N)c(C#N)c32)nc(N2CCCC(C)(O)C2)c1N.

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

The InChIKey is IHGRGZFPZXAORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN10O3S/c1-16(20-10-17(32)12-40(20)3)42(36)29-23(34)28(41-9-5-7-30(2,43)14-41)37-27(38-29)24-19-13-44-15-31(25(19)45-39-24)8-4-6-21-22(31)18(11-33)26(35)46-21/h16-17,20,43H,4-10,12-15,34-36H2,1-3H3.

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

2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 652.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).