(7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C35H42N12O2S — CID 176946584

About (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946584) has the molecular formula C35H42N12O2S and a molecular weight of 694.87 g/mol. Its IUPAC name is (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-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-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946584
• Molecular Formula: C35H42N12O2S
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.33
• IUPAC Name: (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: Cc1cnnn1C(=O)N1C2CCC1CC(Nc1cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n1)C2
• InChI: InChI=1S/C35H42N12O2S/c1-19-17-38-11-12-45(19)33-41-26(15-28(42-33)40-21-13-22-7-8-23(14-21)46(22)34(48)47-20(2)18-39-44-47)30-24-5-3-9-35(31(24)49-43-30)10-4-6-27-29(35)25(16-36)32(37)50-27/h15,18-19,21-23,38H,3-14,17,37H2,1-2H3,(H,40,41,42)/t19-,21?,22?,23?,35-/m0/s1
• InChIKey: ZSLZXUMVNPFROH-KQROAACFSA-N
• XLogP: 4.38
• TPSA: 179.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-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-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946584) is (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-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-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-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-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cc1cnnn1C(=O)N1C2CCC1CC(Nc1cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n1)C2.

What is the InChIKey of (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is ZSLZXUMVNPFROH-KQROAACFSA-N. The full InChI is InChI=1S/C35H42N12O2S/c1-19-17-38-11-12-45(19)33-41-26(15-28(42-33)40-21-13-22-7-8-23(14-21)46(22)34(48)47-20(2)18-39-44-47)30-24-5-3-9-35(31(24)49-43-30)10-4-6-27-29(35)25(16-36)32(37)50-27/h15,18-19,21-23,38H,3-14,17,37H2,1-2H3,(H,40,41,42)/t19-,21?,22?,23?,35-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 694.87 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[2-[(2S)-2-methylpiperazin-1-yl]-6-[[8-(5-methyltriazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).