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

C31H39N9O2S — CID 178105789

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

(7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105789) has the molecular formula C31H39N9O2S and a molecular weight of 601.78 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105789
• Molecular Formula: C31H39N9O2S
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.29
• IUPAC Name: (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@@H](CN(C)C)n1ncc2c(N3CCC[C@@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C31H39N9O2S/c1-18(16-38(3)4)40-29-21(15-34-40)28(39-13-7-10-30(2,41)17-39)35-27(36-29)24-19-8-5-11-31(25(19)42-37-24)12-6-9-22-23(31)20(14-32)26(33)43-22/h15,18,41H,5-13,16-17,33H2,1-4H3/t18-,30+,31-/m0/s1
• InChIKey: HCTZUYSUXVXYAJ-GXWLTOAHSA-N
• XLogP: 4.43
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105789) is (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-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 (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@@H](CN(C)C)n1ncc2c(N3CCC[C@@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

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

The InChIKey is HCTZUYSUXVXYAJ-GXWLTOAHSA-N. The full InChI is InChI=1S/C31H39N9O2S/c1-18(16-38(3)4)40-29-21(15-34-40)28(39-13-7-10-30(2,41)17-39)35-27(36-29)24-19-8-5-11-31(25(19)42-37-24)12-6-9-22-23(31)20(14-32)26(33)43-22/h15,18,41H,5-13,16-17,33H2,1-4H3/t18-,30+,31-/m0/s1.

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

(7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 601.78 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[1-[(2S)-1-(dimethylamino)propan-2-yl]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).