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

C38H53N9O3S2 — CID 162494780

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

tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 162494780) has the molecular formula C38H53N9O3S2 and a molecular weight of 748.04 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 162494780
• Molecular Formula: C38H53N9O3S2
• Molecular Weight: 748.04 g/mol
• Exact Mass: 747.37
• IUPAC Name: tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: C[C@H](Oc1cc(N2C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)nc(-c2cc([C@@]3(C)CCCc4sc(/N=C/N(C)C)c(C#N)c43)sn2)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C38H53N9O3S2/c1-23-20-46(21-24(2)47(23)36(48)50-37(4,5)6)31-18-32(49-25(3)28-13-12-16-45(28)10)42-34(41-31)27-17-30(52-43-27)38(7)15-11-14-29-33(38)26(19-39)35(51-29)40-22-44(8)9/h17-18,22-25,28H,11-16,20-21H2,1-10H3/b40-22+/t23-,24-,25-,28-,38+/m0/s1
• InChIKey: TWJSCRSBBDBYNN-UVHFVBNLSA-N
• XLogP: 7.09
• TPSA: 123.31 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.04
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 162494780) is tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@H](Oc1cc(N2C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)nc(-c2cc([C@@]3(C)CCCc4sc(/N=C/N(C)C)c(C#N)c43)sn2)n1)[C@@H]1CCCN1C.

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

The InChIKey is TWJSCRSBBDBYNN-UVHFVBNLSA-N. The full InChI is InChI=1S/C38H53N9O3S2/c1-23-20-46(21-24(2)47(23)36(48)50-37(4,5)6)31-18-32(49-25(3)28-13-12-16-45(28)10)42-34(41-31)27-17-30(52-43-27)38(7)15-11-14-29-33(38)26(19-39)35(51-29)40-22-44(8)9/h17-18,22-25,28H,11-16,20-21H2,1-10H3/b40-22+/t23-,24-,25-,28-,38+/m0/s1.

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

tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 748.04 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 162494780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).