tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C46H63FN8O5 — CID 91454151

About tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 91454151) has the molecular formula C46H63FN8O5 and a molecular weight of 827.06 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 91454151
• Molecular Formula: C46H63FN8O5
• Molecular Weight: 827.06 g/mol
• Exact Mass: 826.49
• IUPAC Name: tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(CC)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c2)c1
• InChI: InChI=1S/C46H63FN8O5/c1-9-39-36(40(51-34-17-21-59-22-18-34)37-27-50-55(11-3)41(37)52-39)26-49-43(57)46(8,10-2)42(56)48-25-31-15-16-38(47)35(24-31)33-14-12-13-32(23-33)29-53-19-20-54(30(4)28-53)44(58)60-45(5,6)7/h12-16,23-24,27,30,34H,9-11,17-22,25-26,28-29H2,1-8H3,(H,48,56)(H,49,57)(H,51,52)/t30-,46?/m0/s1
• InChIKey: IFUIUYIKXWCJEA-ZTRMPXILSA-N
• XLogP: 7.20
• TPSA: 142.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.06
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 91454151) is tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(CC)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)c2)c1.

What is the InChIKey of tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is IFUIUYIKXWCJEA-ZTRMPXILSA-N. The full InChI is InChI=1S/C46H63FN8O5/c1-9-39-36(40(51-34-17-21-59-22-18-34)37-27-50-55(11-3)41(37)52-39)26-49-43(57)46(8,10-2)42(56)48-25-31-15-16-38(47)35(24-31)33-14-12-13-32(23-33)29-53-19-20-54(30(4)28-53)44(58)60-45(5,6)7/h12-16,23-24,27,30,34H,9-11,17-22,25-26,28-29H2,1-8H3,(H,48,56)(H,49,57)(H,51,52)/t30-,46?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 827.06 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[[3-[5-[[[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]-2-methylbutanoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91454151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).