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

C33H41N9O3S — CID 178104669

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

2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178104669) has the molecular formula C33H41N9O3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178104669
• Molecular Formula: C33H41N9O3S
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CCN1CCCC1C(C)n1ncc2c(N3CCCC(C)(O)C3)nc(-c3noc4c3CCOC43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C33H41N9O3S/c1-4-40-13-6-8-23(40)19(2)42-31-22(17-36-42)30(41-14-7-11-32(3,43)18-41)37-29(38-31)26-20-10-15-44-33(27(20)45-39-26)12-5-9-24-25(33)21(16-34)28(35)46-24/h17,19,23,43H,4-15,18,35H2,1-3H3
• InChIKey: RIAWDMZKFBDNRY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178104669) is 2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

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

The canonical SMILES for 2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CCN1CCCC1C(C)n1ncc2c(N3CCCC(C)(O)C3)nc(-c3noc4c3CCOC43CCCc4sc(N)c(C#N)c43)nc21.

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

The InChIKey is RIAWDMZKFBDNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3S/c1-4-40-13-6-8-23(40)19(2)42-31-22(17-36-42)30(41-14-7-11-32(3,43)18-41)37-29(38-31)26-20-10-15-44-33(27(20)45-39-26)12-5-9-24-25(33)21(16-34)28(35)46-24/h17,19,23,43H,4-15,18,35H2,1-3H3.

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

2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 643.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178104669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).