(7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C35H37FN12O2S — CID 176946849

About (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946849) has the molecular formula C35H37FN12O2S and a molecular weight of 708.83 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946849
• Molecular Formula: C35H37FN12O2S
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.29
• IUPAC Name: (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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]1CNCCN1c1cc(N2CC3CC(C#N)N(C(=O)n4cncc4F)C3C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
• InChI: InChI=1S/C35H37FN12O2S/c1-19-14-40-8-9-46(19)28-11-27(45-16-20-10-21(12-37)48(24(20)17-45)34(49)47-18-41-15-26(47)36)42-33(43-28)30-22-4-2-6-35(31(22)44-50-30)7-3-5-25-29(35)23(13-38)32(39)51-25/h11,15,18-21,24,40H,2-10,14,16-17,39H2,1H3/t19-,20?,21?,24?,35-/m0/s1
• InChIKey: AKIOIVOYOUDAFN-HPDMDMELSA-N
• XLogP: 3.81
• TPSA: 182.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946849) is (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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]1CNCCN1c1cc(N2CC3CC(C#N)N(C(=O)n4cncc4F)C3C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.

What is the InChIKey of (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is AKIOIVOYOUDAFN-HPDMDMELSA-N. The full InChI is InChI=1S/C35H37FN12O2S/c1-19-14-40-8-9-46(19)28-11-27(45-16-20-10-21(12-37)48(24(20)17-45)34(49)47-18-41-15-26(47)36)42-33(43-28)30-22-4-2-6-35(31(22)44-50-30)7-3-5-25-29(35)23(13-38)32(39)51-25/h11,15,18-21,24,40H,2-10,14,16-17,39H2,1H3/t19-,20?,21?,24?,35-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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 708.83 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]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 176946849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).