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

C33H41N9O3S — CID 178104739

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

(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178104739) has the molecular formula C33H41N9O3S and a molecular weight of 643.82 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-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: (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178104739
• Molecular Formula: C33H41N9O3S
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.31
• IUPAC Name: (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CCN1CCC[C@H]1[C@H](C)n1ncc2c(N3CCC[C@@](C)(O)C3)nc(-c3noc4c3COC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C33H41N9O3S/c1-4-40-12-6-8-23(40)19(2)42-31-21(15-36-42)30(41-13-7-10-32(3,43)17-41)37-29(38-31)26-22-16-44-18-33(27(22)45-39-26)11-5-9-24-25(33)20(14-34)28(35)46-24/h15,19,23,43H,4-13,16-18,35H2,1-3H3/t19-,23-,32+,33+/m0/s1
• InChIKey: UNJHUMZVLRMGAE-OBGODLCTSA-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 (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-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 (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178104739) is (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-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 (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-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 (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CCN1CCC[C@H]1[C@H](C)n1ncc2c(N3CCC[C@@](C)(O)C3)nc(-c3noc4c3COC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

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

The InChIKey is UNJHUMZVLRMGAE-OBGODLCTSA-N. The full InChI is InChI=1S/C33H41N9O3S/c1-4-40-12-6-8-23(40)19(2)42-31-21(15-36-42)30(41-13-7-10-32(3,43)17-41)37-29(38-31)26-22-16-44-18-33(27(22)45-39-26)11-5-9-24-25(33)20(14-34)28(35)46-24/h15,19,23,43H,4-13,16-18,35H2,1-3H3/t19-,23-,32+,33+/m0/s1.

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

(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-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 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 (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-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 178104739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).