(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C31H37N9OS — CID 168850978

About (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850978) has the molecular formula C31H37N9OS and a molecular weight of 583.77 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-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-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 168850978
• Molecular Formula: C31H37N9OS
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.28
• IUPAC Name: (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C)N1CCCN(c2cc(-n3ccnc3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)[C@@H](C)C1
• InChI: InChI=1S/C31H37N9OS/c1-19(2)38-12-6-13-40(20(3)17-38)25-15-24(39-14-11-34-18-39)35-30(36-25)27-21-7-4-9-31(28(21)41-37-27)10-5-8-23-26(31)22(16-32)29(33)42-23/h11,14-15,18-20H,4-10,12-13,17,33H2,1-3H3/t20-,31-/m0/s1
• InChIKey: YOGYJXUZDPJXCR-GEFUHLBYSA-N
• XLogP: 5.10
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-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-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850978) is (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-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-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-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-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C)N1CCCN(c2cc(-n3ccnc3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)[C@@H](C)C1.

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

The InChIKey is YOGYJXUZDPJXCR-GEFUHLBYSA-N. The full InChI is InChI=1S/C31H37N9OS/c1-19(2)38-12-6-13-40(20(3)17-38)25-15-24(39-14-11-34-18-39)35-30(36-25)27-21-7-4-9-31(28(21)41-37-27)10-5-8-23-26(31)22(16-32)29(33)42-23/h11,14-15,18-20H,4-10,12-13,17,33H2,1-3H3/t20-,31-/m0/s1.

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

(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 583.77 g/mol, XLogP of 5.10, 4 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-imidazol-1-yl-6-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).