(7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C36H42ClN11O2S — CID 176946737

About (7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946737) has the molecular formula C36H42ClN11O2S and a molecular weight of 728.33 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946737
• Molecular Formula: C36H42ClN11O2S
• Molecular Weight: 728.33 g/mol
• Exact Mass: 727.29
• IUPAC Name: (7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC1CNCCCN1c1nc(CC2(C)CCN2C(=O)n2nc(Cl)nc2C2CC2)cc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
• InChI: InChI=1S/C36H42ClN11O2S/c1-20-19-40-13-5-14-46(20)33-41-22(17-35(2)12-15-47(35)34(49)48-31(21-8-9-21)43-32(37)44-48)16-25(42-33)28-23-6-3-10-36(29(23)50-45-28)11-4-7-26-27(36)24(18-38)30(39)51-26/h16,20-21,40H,3-15,17,19,39H2,1-2H3/t20?,35?,36-/m0/s1
• InChIKey: HPLUXDSBARUHKG-YBVWJGQASA-N
• XLogP: 5.59
• TPSA: 167.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.33
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946737) is (7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC1CNCCCN1c1nc(CC2(C)CCN2C(=O)n2nc(Cl)nc2C2CC2)cc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.

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

The InChIKey is HPLUXDSBARUHKG-YBVWJGQASA-N. The full InChI is InChI=1S/C36H42ClN11O2S/c1-20-19-40-13-5-14-46(20)33-41-22(17-35(2)12-15-47(35)34(49)48-31(21-8-9-21)43-32(37)44-48)16-25(42-33)28-23-6-3-10-36(29(23)50-45-28)11-4-7-26-27(36)24(18-38)30(39)51-26/h16,20-21,40H,3-15,17,19,39H2,1-2H3/t20?,35?,36-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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 728.33 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[[1-(3-chloro-5-cyclopropyl-1,2,4-triazole-1-carbonyl)-2-methylazetidin-2-yl]methyl]-2-(2-methyl-1,4-diazepan-1-yl)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 176946737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).