(7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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

C34H40F2N10OS — CID 178104889

About (7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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 178104889) has the molecular formula C34H40F2N10OS and a molecular weight of 674.83 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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: 178104889
• Molecular Formula: C34H40F2N10OS
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.31
• IUPAC Name: (7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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](C1CCCN1C)n1ncc2c(N3CCNC4(C3)CC(F)(F)C4)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C34H40F2N10OS/c1-19(23-7-5-12-44(23)2)46-31-22(15-40-46)30(45-13-11-39-32(18-45)16-34(35,36)17-32)41-29(42-31)26-20-6-3-9-33(27(20)47-43-26)10-4-8-24-25(33)21(14-37)28(38)48-24/h15,19,23,39H,3-13,16-18,38H2,1-2H3/t19-,23?,33-/m0/s1
• InChIKey: MCGNIXGCFMBJCL-ZWBOLGQQSA-N
• XLogP: 5.19
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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 178104889) is (7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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](C1CCCN1C)n1ncc2c(N3CCNC4(C3)CC(F)(F)C4)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of (7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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 MCGNIXGCFMBJCL-ZWBOLGQQSA-N. The full InChI is InChI=1S/C34H40F2N10OS/c1-19(23-7-5-12-44(23)2)46-31-22(15-40-46)30(45-13-11-39-32(18-45)16-34(35,36)17-32)41-29(42-31)26-20-6-3-9-33(27(20)47-43-26)10-4-8-24-25(33)21(14-37)28(38)48-24/h15,19,23,39H,3-13,16-18,38H2,1-2H3/t19-,23?,33-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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 674.83 g/mol, XLogP of 5.19, 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-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]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 178104889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).