(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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

C32H38N10O2S — CID 178106564

About (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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 178106564) has the molecular formula C32H38N10O2S and a molecular weight of 626.79 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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: 178106564
• Molecular Formula: C32H38N10O2S
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.29
• IUPAC Name: (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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]([C@@H]1CCCN1C)n1ncc2c(N3CCNC(=O)CC3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C32H38N10O2S/c1-18(22-7-5-13-40(22)2)42-31-21(17-36-42)30(41-14-9-24(43)35-12-15-41)37-29(38-31)26-19-6-3-10-32(27(19)44-39-26)11-4-8-23-25(32)20(16-33)28(34)45-23/h17-18,22H,3-15,34H2,1-2H3,(H,35,43)/t18-,22-,32-/m0/s1
• InChIKey: LNFLAGKSGFDREE-GANKUMKJSA-N
• XLogP: 3.94
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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 178106564) is (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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]([C@@H]1CCCN1C)n1ncc2c(N3CCNC(=O)CC3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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 LNFLAGKSGFDREE-GANKUMKJSA-N. The full InChI is InChI=1S/C32H38N10O2S/c1-18(22-7-5-13-40(22)2)42-31-21(17-36-42)30(41-14-9-24(43)35-12-15-41)37-29(38-31)26-19-6-3-10-32(27(19)44-39-26)11-4-8-23-25(32)20(16-33)28(34)45-23/h17-18,22H,3-15,34H2,1-2H3,(H,35,43)/t18-,22-,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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 626.79 g/mol, XLogP of 3.94, 4 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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-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 178106564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).