1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide

C32H35N11O2S — CID 178105424

About 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide

1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide (PubChem CID 178105424) has the molecular formula C32H35N11O2S and a molecular weight of 637.77 g/mol. Its IUPAC name is 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide
• PubChem CID: 178105424
• Molecular Formula: C32H35N11O2S
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.27
• IUPAC Name: 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide
• SMILES: CNC(=O)c1cnn(-c2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc3c2cnn3[C@@H](C)[C@@H]2CCCN2C)c1
• InChI: InChI=1S/C32H35N11O2S/c1-17(22-8-6-12-41(22)3)43-30-21(15-37-43)29(42-16-18(14-36-42)31(44)35-2)38-28(39-30)25-19-7-4-10-32(26(19)45-40-25)11-5-9-23-24(32)20(13-33)27(34)46-23/h14-17,22H,4-12,34H2,1-3H3,(H,35,44)/t17-,22-,32-/m0/s1
• InChIKey: RHGIRORWWDVGPK-OZDBCNKYSA-N
• XLogP: 4.16
• TPSA: 169.60 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	637.77
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide?

The IUPAC name of 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide (CID 178105424) is 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide is CNC(=O)c1cnn(-c2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc3c2cnn3[C@@H](C)[C@@H]2CCCN2C)c1.

What is the InChIKey of 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide?

The InChIKey is RHGIRORWWDVGPK-OZDBCNKYSA-N. The full InChI is InChI=1S/C32H35N11O2S/c1-17(22-8-6-12-41(22)3)43-30-21(15-37-43)29(42-16-18(14-36-42)31(44)35-2)38-28(39-30)25-19-7-4-10-32(26(19)45-40-25)11-5-9-23-24(32)20(13-33)27(34)46-23/h14-17,22H,4-12,34H2,1-3H3,(H,35,44)/t17-,22-,32-/m0/s1.

What are the key properties of 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide?

1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide has a molecular weight of 637.77 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 178105424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).