(7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C40H47N9O3S — CID 176803132

About (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176803132) has the molecular formula C40H47N9O3S and a molecular weight of 733.94 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176803132
• Molecular Formula: C40H47N9O3S
• Molecular Weight: 733.94 g/mol
• Exact Mass: 733.35
• IUPAC Name: (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2C[C@H](C)N(C(=O)/C=C/c3cccnc3)[C@@H](C)C2)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C40H47N9O3S/c1-24-22-48(23-25(2)49(24)34(50)14-13-27-9-7-17-43-21-27)33-19-30(44-39(45-33)51-26(3)31-11-8-18-47(31)4)36-28-10-5-15-40(37(28)52-46-36)16-6-12-32-35(40)29(20-41)38(42)53-32/h7,9,13-14,17,19,21,24-26,31H,5-6,8,10-12,15-16,18,22-23,42H2,1-4H3/b14-13+/t24-,25-,26-,31-,40-/m0/s1
• InChIKey: ZKYCNTWRVZBPCE-QQXZFZBMSA-N
• XLogP: 6.00
• TPSA: 150.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.94
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176803132) is (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2C[C@H](C)N(C(=O)/C=C/c3cccnc3)[C@@H](C)C2)n1)[C@@H]1CCCN1C.

What is the InChIKey of (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is ZKYCNTWRVZBPCE-QQXZFZBMSA-N. The full InChI is InChI=1S/C40H47N9O3S/c1-24-22-48(23-25(2)49(24)34(50)14-13-27-9-7-17-43-21-27)33-19-30(44-39(45-33)51-26(3)31-11-8-18-47(31)4)36-28-10-5-15-40(37(28)52-46-36)16-6-12-32-35(40)29(20-41)38(42)53-32/h7,9,13-14,17,19,21,24-26,31H,5-6,8,10-12,15-16,18,22-23,42H2,1-4H3/b14-13+/t24-,25-,26-,31-,40-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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 733.94 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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 176803132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).