(7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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

C36H42FN11OS — CID 178105930

About (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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 178105930) has the molecular formula C36H42FN11OS and a molecular weight of 695.87 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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: 178105930
• Molecular Formula: C36H42FN11OS
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.33
• IUPAC Name: (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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: CCN(c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1C[C@@H](F)CN1C)[C@H](C)c1cccnc1N
• InChI: InChI=1S/C36H42FN11OS/c1-5-47(19(2)22-10-8-14-41-31(22)39)34-25-17-42-48(20(3)26-15-21(37)18-46(26)4)35(25)44-33(43-34)29-23-9-6-12-36(30(23)49-45-29)13-7-11-27-28(36)24(16-38)32(40)50-27/h8,10,14,17,19-21,26H,5-7,9,11-13,15,18,40H2,1-4H3,(H2,39,41)/t19-,20+,21-,26+,36+/m1/s1
• InChIKey: YXABFVQOZNDBBZ-UPHBEYBHSA-N
• XLogP: 6.12
• TPSA: 164.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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 178105930) is (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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 CCN(c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1C[C@@H](F)CN1C)[C@H](C)c1cccnc1N.

What is the InChIKey of (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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 YXABFVQOZNDBBZ-UPHBEYBHSA-N. The full InChI is InChI=1S/C36H42FN11OS/c1-5-47(19(2)22-10-8-14-41-31(22)39)34-25-17-42-48(20(3)26-15-21(37)18-46(26)4)35(25)44-33(43-34)29-23-9-6-12-36(30(23)49-45-29)13-7-11-27-28(36)24(16-38)32(40)50-27/h8,10,14,17,19-21,26H,5-7,9,11-13,15,18,40H2,1-4H3,(H2,39,41)/t19-,20+,21-,26+,36+/m1/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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 695.87 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-1-[(1S)-1-[(2S,4R)-4-fluoro-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 178105930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).