(7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C35H40N12O2S — CID 176946788

About (7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946788) has the molecular formula C35H40N12O2S and a molecular weight of 692.85 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-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-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946788
• Molecular Formula: C35H40N12O2S
• Molecular Weight: 692.85 g/mol
• Exact Mass: 692.31
• IUPAC Name: (7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC1NCCCN(c2nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)cc(N3CCN(C(=O)n4cnc(C#N)c4)CC3)n2)C1C
• InChI: InChI=1S/C35H40N12O2S/c1-21-22(2)47(11-5-10-39-21)33-41-26(16-28(42-33)44-12-14-45(15-13-44)34(48)46-19-23(17-36)40-20-46)30-24-6-3-8-35(31(24)43-49-30)9-4-7-27-29(35)25(18-37)32(38)50-27/h16,19-22,39H,3-15,38H2,1-2H3/t21?,22?,35-/m0/s1
• InChIKey: MSEVZGVANWJJSR-SYSKDJNNSA-N
• XLogP: 4.04
• TPSA: 182.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.85
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-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-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946788) is (7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-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-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-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-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC1NCCCN(c2nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)cc(N3CCN(C(=O)n4cnc(C#N)c4)CC3)n2)C1C.

What is the InChIKey of (7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is MSEVZGVANWJJSR-SYSKDJNNSA-N. The full InChI is InChI=1S/C35H40N12O2S/c1-21-22(2)47(11-5-10-39-21)33-41-26(16-28(42-33)44-12-14-45(15-13-44)34(48)46-19-23(17-36)40-20-46)30-24-6-3-8-35(31(24)43-49-30)9-4-7-27-29(35)25(18-37)32(38)50-27/h16,19-22,39H,3-15,38H2,1-2H3/t21?,22?,35-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 692.85 g/mol, XLogP of 4.04, 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-[6-[4-(4-cyanoimidazole-1-carbonyl)piperazin-1-yl]-2-(2,3-dimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).