(7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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

C30H36FN9O2S — CID 178105457

About (7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105457) has the molecular formula C30H36FN9O2S and a molecular weight of 605.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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: 178105457
• Molecular Formula: C30H36FN9O2S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.27
• IUPAC Name: (7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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: CN1C[C@@H](F)[C@H](n2ncc3c(N(C)CC(C)(C)O)nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc32)C1
• InChI: InChI=1S/C30H36FN9O2S/c1-29(2,41)15-39(4)27-18-12-34-40(20-14-38(3)13-19(20)31)28(18)36-26(35-27)23-16-7-5-9-30(24(16)42-37-23)10-6-8-21-22(30)17(11-32)25(33)43-21/h12,19-20,41H,5-10,13-15,33H2,1-4H3/t19-,20-,30+/m1/s1
• InChIKey: SMUAHBUWQCMNLQ-LOFNWHPJSA-N
• XLogP: 3.99
• 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	605.74
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105457) is (7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 CN1C[C@@H](F)[C@H](n2ncc3c(N(C)CC(C)(C)O)nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc32)C1.

What is the InChIKey of (7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 SMUAHBUWQCMNLQ-LOFNWHPJSA-N. The full InChI is InChI=1S/C30H36FN9O2S/c1-29(2,41)15-39(4)27-18-12-34-40(20-14-38(3)13-19(20)31)28(18)36-26(35-27)23-16-7-5-9-30(24(16)42-37-23)10-6-8-21-22(30)17(11-32)25(33)43-21/h12,19-20,41H,5-10,13-15,33H2,1-4H3/t19-,20-,30+/m1/s1.

What are the key properties of (7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 605.74 g/mol, XLogP of 3.99, 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-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).