(7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H43N9OS — CID 168850330

About (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850330) has the molecular formula C33H43N9OS and a molecular weight of 613.84 g/mol. Its IUPAC name is (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 168850330
• Molecular Formula: C33H43N9OS
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.33
• IUPAC Name: (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H]1CN(C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CCN(C)C3(CC3)C2)n1
• InChI: InChI=1S/C33H43N9OS/c1-21-19-39(2)13-6-14-42(21)31-36-24(17-26(37-31)41-16-15-40(3)32(20-41)11-12-32)28-22-7-4-9-33(29(22)38-43-28)10-5-8-25-27(33)23(18-34)30(35)44-25/h17,21H,4-16,19-20,35H2,1-3H3/t21-,33-/m0/s1
• InChIKey: QZGIRRPVZCEJNP-VTLMBFNKSA-N
• XLogP: 4.42
• TPSA: 114.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850330) is (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CN(C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CCN(C)C3(CC3)C2)n1.

What is the InChIKey of (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 QZGIRRPVZCEJNP-VTLMBFNKSA-N. The full InChI is InChI=1S/C33H43N9OS/c1-21-19-39(2)13-6-14-42(21)31-36-24(17-26(37-31)41-16-15-40(3)32(20-41)11-12-32)28-22-7-4-9-33(29(22)38-43-28)10-5-8-25-27(33)23(18-34)30(35)44-25/h17,21H,4-16,19-20,35H2,1-3H3/t21-,33-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 613.84 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 168850330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).