(7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H38N10O2S — CID 178107118

About (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178107118) has the molecular formula C33H38N10O2S and a molecular weight of 638.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178107118
• Molecular Formula: C33H38N10O2S
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.29
• IUPAC Name: (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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](O)Cn1ccc(-c2nn([C@@H](C)[C@@H]3CCCN3C)c3nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)ncc23)n1
• InChI: InChI=1S/C33H38N10O2S/c1-18(44)17-42-14-10-23(38-42)27-22-16-36-31(37-32(22)43(39-27)19(2)24-8-6-13-41(24)3)28-20-7-4-11-33(29(20)45-40-28)12-5-9-25-26(33)21(15-34)30(35)46-25/h10,14,16,18-19,24,44H,4-9,11-13,17,35H2,1-3H3/t18-,19+,24+,33+/m1/s1
• InChIKey: VNSVLNPGLAEPKN-KIJFCWBNSA-N
• XLogP: 4.85
• TPSA: 160.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178107118) is (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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](O)Cn1ccc(-c2nn([C@@H](C)[C@@H]3CCCN3C)c3nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)ncc23)n1.

What is the InChIKey of (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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 VNSVLNPGLAEPKN-KIJFCWBNSA-N. The full InChI is InChI=1S/C33H38N10O2S/c1-18(44)17-42-14-10-23(38-42)27-22-16-36-31(37-32(22)43(39-27)19(2)24-8-6-13-41(24)3)28-20-7-4-11-33(29(20)45-40-28)12-5-9-25-26(33)21(15-34)30(35)46-25/h10,14,16,18-19,24,44H,4-9,11-13,17,35H2,1-3H3/t18-,19+,24+,33+/m1/s1.

What are the key properties of (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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 638.80 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-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 178107118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).