tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate

C46H56F3N9O3S — CID 138497489

About tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate (PubChem CID 138497489) has the molecular formula C46H56F3N9O3S and a molecular weight of 872.07 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate
• PubChem CID: 138497489
• Molecular Formula: C46H56F3N9O3S
• Molecular Weight: 872.07 g/mol
• Exact Mass: 871.42
• IUPAC Name: tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCN(C(=O)OC(C)(C)C)CC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1
• InChI: InChI=1S/C46H56F3N9O3S/c1-30(55-17-19-56(20-18-55)43(59)61-44(3,4)5)26-58-34(24-50)21-37-31(2)33(9-12-39(37)58)27-54-15-13-45(28-54)14-16-57(29-45)40-38-22-36(23-46(47,48)49)62-41(38)53-42(52-40)51-25-32-7-10-35(60-6)11-8-32/h7-12,21-22,30H,13-20,23,25-29H2,1-6H3,(H,51,52,53)/t30-,45?/m0/s1
• InChIKey: KVWUKAAFNLFKMI-UNTRKWSNSA-N
• XLogP: 8.60
• TPSA: 115.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.07
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate (CID 138497489) is tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate is COc1ccc(CNc2nc(N3CCC4(CCN(Cc5ccc6c(cc(C#N)n6C[C@H](C)N6CCN(C(=O)OC(C)(C)C)CC6)c5C)C4)C3)c3cc(CC(F)(F)F)sc3n2)cc1.

What is the InChIKey of tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate?

The InChIKey is KVWUKAAFNLFKMI-UNTRKWSNSA-N. The full InChI is InChI=1S/C46H56F3N9O3S/c1-30(55-17-19-56(20-18-55)43(59)61-44(3,4)5)26-58-34(24-50)21-37-31(2)33(9-12-39(37)58)27-54-15-13-45(28-54)14-16-57(29-45)40-38-22-36(23-46(47,48)49)62-41(38)53-42(52-40)51-25-32-7-10-35(60-6)11-8-32/h7-12,21-22,30H,13-20,23,25-29H2,1-6H3,(H,51,52,53)/t30-,45?/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate has a molecular weight of 872.07 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-1-[2-cyano-5-[[2-[2-[(4-methoxyphenyl)methylamino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138497489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).