5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C111H164BrCl2N17O30 — CID 164947311

About 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 164947311) has the molecular formula C111H164BrCl2N17O30 and a molecular weight of 2367.43 g/mol. Its IUPAC name is 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 164947311
• Molecular Formula: C111H164BrCl2N17O30
• Molecular Weight: 2367.43 g/mol
• Exact Mass: 2364.04
• IUPAC Name: 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CC(=O)[C@H](C)CC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COC(C)[C@H](C)N)cc1N.COc1ccc(COC(C)[C@H](C)NC(=O)OC(C)(C)C)cc1N.COc1ccc(COC(C)[C@H](C)NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COC(C)[C@H](C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1N.C[C@@H](C=O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33ClN6O5.C17H26N2O6.C17H28N2O4.C13H15ClN4O4.C12H20N2O2.C10H18O3.C9H16O3.C8H8BrNO3/c1-14(15(2)36-13-16-8-9-19(35-7)18(27)10-16)29-23(33)17-12-28-32-21(11-20(26)30-22(17)32)31(6)24(34)37-25(3,4)5;1-11(18-16(20)25-17(3,4)5)12(2)24-10-13-7-8-15(23-6)14(9-13)19(21)22;1-11(19-16(20)23-17(3,4)5)12(2)22-10-13-7-8-15(21-6)14(18)9-13;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-8(13)9(2)16-7-10-4-5-12(15-3)11(14)6-10;1-7(8(2)11)6-9(12)13-10(3,4)5;1-7(6-10)5-8(11)12-9(2,3)4;1-13-8-3-2-6(5-9)4-7(8)10(11)12/h8-12,14-15H,13,27H2,1-7H3,(H,29,33);7-9,11-12H,10H2,1-6H3,(H,18,20);7-9,11-12H,10,18H2,1-6H3,(H,19,20);5-6H,1-4H3,(H,19,20);4-6,8-9H,7,13-14H2,1-3H3;7H,6H2,1-5H3;6-7H,5H2,1-4H3;2-4H,5H2,1H3/t14-,15?;2*11-,12?;;8-,9?;2*7-;/m000.011./s1
• InChIKey: ABGJNHNOMCWWOO-PSOJOWNTSA-N
• XLogP: 20.56
• TPSA: 622.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 37
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2367.43
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 164947311) is 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(=O)[C@H](C)CC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COC(C)[C@H](C)N)cc1N.COc1ccc(COC(C)[C@H](C)NC(=O)OC(C)(C)C)cc1N.COc1ccc(COC(C)[C@H](C)NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COC(C)[C@H](C)NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)cc1N.C[C@@H](C=O)CC(=O)OC(C)(C)C.

What is the InChIKey of 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is ABGJNHNOMCWWOO-PSOJOWNTSA-N. The full InChI is InChI=1S/C25H33ClN6O5.C17H26N2O6.C17H28N2O4.C13H15ClN4O4.C12H20N2O2.C10H18O3.C9H16O3.C8H8BrNO3/c1-14(15(2)36-13-16-8-9-19(35-7)18(27)10-16)29-23(33)17-12-28-32-21(11-20(26)30-22(17)32)31(6)24(34)37-25(3,4)5;1-11(18-16(20)25-17(3,4)5)12(2)24-10-13-7-8-15(23-6)14(9-13)19(21)22;1-11(19-16(20)23-17(3,4)5)12(2)22-10-13-7-8-15(21-6)14(18)9-13;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;1-8(13)9(2)16-7-10-4-5-12(15-3)11(14)6-10;1-7(8(2)11)6-9(12)13-10(3,4)5;1-7(6-10)5-8(11)12-9(2,3)4;1-13-8-3-2-6(5-9)4-7(8)10(11)12/h8-12,14-15H,13,27H2,1-7H3,(H,29,33);7-9,11-12H,10H2,1-6H3,(H,18,20);7-9,11-12H,10,18H2,1-6H3,(H,19,20);5-6H,1-4H3,(H,19,20);4-6,8-9H,7,13-14H2,1-3H3;7H,6H2,1-5H3;6-7H,5H2,1-4H3;2-4H,5H2,1H3/t14-,15?;2*11-,12?;;8-,9?;2*7-;/m000.011./s1.

What are the key properties of 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 2367.43 g/mol, XLogP of 20.56, 37 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-3-aminobutan-2-yl]oxymethyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamate;tert-butyl N-[3-[[(2S)-3-[(3-amino-4-methoxyphenyl)methoxy]butan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[(2S)-3-[(4-methoxy-3-nitrophenyl)methoxy]butan-2-yl]carbamate;tert-butyl (3R)-3-methyl-4-oxobutanoate;tert-butyl (3R)-3-methyl-4-oxopentanoate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 164947311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).