tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C37H50N8O4S — CID 162494699

About tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 162494699) has the molecular formula C37H50N8O4S and a molecular weight of 702.93 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 162494699
• Molecular Formula: C37H50N8O4S
• Molecular Weight: 702.93 g/mol
• Exact Mass: 702.37
• IUPAC Name: tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)nc(C(=O)C#C[C@@]2(C)CCCc3sc(/N=C/N(C)C)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C37H50N8O4S/c1-24-22-44(35(47)49-36(3,4)5)18-19-45(24)30-20-31(48-25(2)27-12-11-17-43(27)9)41-33(40-30)28(46)14-16-37(6)15-10-13-29-32(37)26(21-38)34(50-29)39-23-42(7)8/h20,23-25,27H,10-13,15,17-19,22H2,1-9H3/b39-23+/t24-,25+,27+,37-/m1/s1
• InChIKey: VYZMWCCWPIHJAQ-OAAVVCDNSA-N
• XLogP: 5.42
• TPSA: 127.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.93
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 162494699) is tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)nc(C(=O)C#C[C@@]2(C)CCCc3sc(/N=C/N(C)C)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is VYZMWCCWPIHJAQ-OAAVVCDNSA-N. The full InChI is InChI=1S/C37H50N8O4S/c1-24-22-44(35(47)49-36(3,4)5)18-19-45(24)30-20-31(48-25(2)27-12-11-17-43(27)9)41-33(40-30)28(46)14-16-37(6)15-10-13-29-32(37)26(21-38)34(50-29)39-23-42(7)8/h20,23-25,27H,10-13,15,17-19,22H2,1-9H3/b39-23+/t24-,25+,27+,37-/m1/s1.

What are the key properties of tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 702.93 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 162494699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).