(7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C36H43N15OS — CID 176946609

About (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946609) has the molecular formula C36H43N15OS and a molecular weight of 733.91 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946609
• Molecular Formula: C36H43N15OS
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.35
• IUPAC Name: (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H]1CNCCN1c1nc(-c2nnn3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CC3CN(C(=O)n4cnc(C#N)n4)C(C)(C)CC3C2)n1
• InChI: InChI=1S/C36H43N15OS/c1-21-16-40-10-11-48(21)33-42-25(31-26-6-4-8-36(51(26)46-44-31)9-5-7-27-30(36)24(14-37)32(39)53-27)12-29(43-33)47-17-22-13-35(2,3)49(19-23(22)18-47)34(52)50-20-41-28(15-38)45-50/h12,20-23,40H,4-11,13,16-19,39H2,1-3H3/t21-,22?,23?,36-/m0/s1
• InChIKey: IZVXYZGOIDXEIS-KLUJBFRHSA-N
• XLogP: 3.13
• TPSA: 199.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946609) is (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CNCCN1c1nc(-c2nnn3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CC3CN(C(=O)n4cnc(C#N)n4)C(C)(C)CC3C2)n1.

What is the InChIKey of (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is IZVXYZGOIDXEIS-KLUJBFRHSA-N. The full InChI is InChI=1S/C36H43N15OS/c1-21-16-40-10-11-48(21)33-42-25(31-26-6-4-8-36(51(26)46-44-31)9-5-7-27-30(36)24(14-37)32(39)53-27)12-29(43-33)47-17-22-13-35(2,3)49(19-23(22)18-47)34(52)50-20-41-28(15-38)45-50/h12,20-23,40H,4-11,13,16-19,39H2,1-3H3/t21-,22?,23?,36-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 733.91 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[5-(3-cyano-1,2,4-triazole-1-carbonyl)-6,6-dimethyl-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-triazolo[1,5-a]pyridine-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176946609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).