(7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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

C41H51N13O2S — CID 176946957

About (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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 176946957) has the molecular formula C41H51N13O2S and a molecular weight of 790.01 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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: 176946957
• Molecular Formula: C41H51N13O2S
• Molecular Weight: 790.01 g/mol
• Exact Mass: 789.40
• IUPAC Name: (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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: CC(C)c1nncn1C(=O)N1CC2CCN(c3cc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc(N4CCCNC(C)C4C)n3)CC2C1CC#N
• InChI: InChI=1S/C41H51N13O2S/c1-23(2)38-49-46-22-54(38)40(55)53-20-26-11-17-51(21-29(26)31(53)10-14-42)33-18-30(47-39(48-33)52-16-7-15-45-24(3)25(52)4)35-27-8-5-12-41(36(27)56-50-35)13-6-9-32-34(41)28(19-43)37(44)57-32/h18,22-26,29,31,45H,5-13,15-17,20-21,44H2,1-4H3/t24?,25?,26?,29?,31?,41-/m0/s1
• InChIKey: KLCWMMMPRTZSAV-SQSOKUAUSA-N
• XLogP: 5.61
• TPSA: 194.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.01
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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 176946957) is (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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 CC(C)c1nncn1C(=O)N1CC2CCN(c3cc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc(N4CCCNC(C)C4C)n3)CC2C1CC#N.

What is the InChIKey of (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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 KLCWMMMPRTZSAV-SQSOKUAUSA-N. The full InChI is InChI=1S/C41H51N13O2S/c1-23(2)38-49-46-22-54(38)40(55)53-20-26-11-17-51(21-29(26)31(53)10-14-42)33-18-30(47-39(48-33)52-16-7-15-45-24(3)25(52)4)35-27-8-5-12-41(36(27)56-50-35)13-6-9-32-34(41)28(19-43)37(44)57-32/h18,22-26,29,31,45H,5-13,15-17,20-21,44H2,1-4H3/t24?,25?,26?,29?,31?,41-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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 790.01 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[3-(cyanomethyl)-2-(3-propan-2-yl-1,2,4-triazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-(2,3-dimethyl-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 176946957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).