1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C104H115Cl3N16O13 — CID 157168254

About 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 157168254) has the molecular formula C104H115Cl3N16O13 and a molecular weight of 1903.52 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
• PubChem CID: 157168254
• Molecular Formula: C104H115Cl3N16O13
• Molecular Weight: 1903.52 g/mol
• Exact Mass: 1900.79
• IUPAC Name: 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
• SMILES: C=CC(=O)Cc1ccc(CCC(=O)[C@@H]2C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Cc1ccc(CCC(=O)[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Cc1ccc(CN)cc1.CC(C)(C)OC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC(C(=O)O)C1
• InChI: InChI=1S/2C35H38ClN5O4.C23H26ClN5O4.C11H13NO/c2*1-5-26(42)16-23-12-10-22(11-13-23)14-15-31(43)24-17-25(21-41(20-24)34(44)45-35(2,3)4)39-33-38-19-29(36)32(40-33)28-18-37-30-9-7-6-8-27(28)30;1-23(2,3)33-22(32)29-11-13(20(30)31)8-14(12-29)27-21-26-10-17(24)19(28-21)16-9-25-18-7-5-4-6-15(16)18;1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2*5-13,18-19,24-25,37H,1,14-17,20-21H2,2-4H3,(H,38,39,40);4-7,9-10,13-14,25H,8,11-12H2,1-3H3,(H,30,31)(H,26,27,28);2-6H,1,7-8,12H2/t24-,25+;24-,25-;;/m11../s1
• InChIKey: ANDYYZJKNLYLQJ-SEIFMCGXSA-N
• XLogP: 19.47
• TPSA: 398.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.52
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 157168254) is 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is C=CC(=O)Cc1ccc(CCC(=O)[C@@H]2C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Cc1ccc(CCC(=O)[C@@H]2C[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Cc1ccc(CN)cc1.CC(C)(C)OC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC(C(=O)O)C1.

What is the InChIKey of 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

The InChIKey is ANDYYZJKNLYLQJ-SEIFMCGXSA-N. The full InChI is InChI=1S/2C35H38ClN5O4.C23H26ClN5O4.C11H13NO/c2*1-5-26(42)16-23-12-10-22(11-13-23)14-15-31(43)24-17-25(21-41(20-24)34(44)45-35(2,3)4)39-33-38-19-29(36)32(40-33)28-18-37-30-9-7-6-8-27(28)30;1-23(2,3)33-22(32)29-11-13(20(30)31)8-14(12-29)27-21-26-10-17(24)19(28-21)16-9-25-18-7-5-4-6-15(16)18;1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2*5-13,18-19,24-25,37H,1,14-17,20-21H2,2-4H3,(H,38,39,40);4-7,9-10,13-14,25H,8,11-12H2,1-3H3,(H,30,31)(H,26,27,28);2-6H,1,7-8,12H2/t24-,25+;24-,25-;;/m11../s1.

What are the key properties of 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?

1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 1903.52 g/mol, XLogP of 19.47, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)phenyl]but-3-en-2-one;tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[3-[4-(2-oxobut-3-enyl)phenyl]propanoyl]piperidine-1-carboxylate;5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 157168254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).