(7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H41N7O3S — CID 176593804

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176593804) has the molecular formula C33H41N7O3S and a molecular weight of 615.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176593804
• Molecular Formula: C33H41N7O3S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.30
• IUPAC Name: (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1CCN2[C@@H]1CCOC1)[C@@H]1CC[C@H](C)N1C
• InChI: InChI=1S/C33H41N7O3S/c1-18-8-9-24(39(18)3)19(2)42-32-22-10-14-40(20-11-15-41-17-20)31(22)36-30(37-32)27-21-6-4-12-33(28(21)38-43-27)13-5-7-25-26(33)23(16-34)29(35)44-25/h18-20,24H,4-15,17,35H2,1-3H3/t18-,19-,20+,24-,33-/m0/s1
• InChIKey: WIEXAMXUYAEYBD-UMWMBRJASA-N
• XLogP: 5.01
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176593804) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1CCN2[C@@H]1CCOC1)[C@@H]1CC[C@H](C)N1C.

What is the InChIKey of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is WIEXAMXUYAEYBD-UMWMBRJASA-N. The full InChI is InChI=1S/C33H41N7O3S/c1-18-8-9-24(39(18)3)19(2)42-32-22-10-14-40(20-11-15-41-17-20)31(22)36-30(37-32)27-21-6-4-12-33(28(21)38-43-27)13-5-7-25-26(33)23(16-34)29(35)44-25/h18-20,24H,4-15,17,35H2,1-3H3/t18-,19-,20+,24-,33-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 615.80 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176593804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).