N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate

C75H73BCl4N14O9 — CID 159499458

About N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate

N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate (PubChem CID 159499458) has the molecular formula C75H73BCl4N14O9 and a molecular weight of 1467.12 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate
• PubChem CID: 159499458
• Molecular Formula: C75H73BCl4N14O9
• Molecular Weight: 1467.12 g/mol
• Exact Mass: 1464.45
• IUPAC Name: N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate
• SMILES: COC(=O)c1ccc(CN)cc1.Clc1ccnc(Cl)n1.Clc1nccc(-c2ccc(CN3CCOCC3)cc2)n1.Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(CN4CCOCC4)cc3)n2)cc1.O=Cc1ccc(-c2ccnc(Cl)n2)cc1.O=Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C29H30N6O2.C15H16ClN3O.C11H7ClN2O.C9H11NO2.C7H7BO3.C4H2Cl2N2/c30-25-3-1-2-4-27(25)33-28(36)24-11-5-21(6-12-24)19-32-29-31-14-13-26(34-29)23-9-7-22(8-10-23)20-35-15-17-37-18-16-35;16-15-17-6-5-14(18-15)13-3-1-12(2-4-13)11-19-7-9-20-10-8-19;12-11-13-6-5-10(14-11)9-3-1-8(7-15)2-4-9;1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-6-1-3-7(4-2-6)8(10)11;5-3-1-2-7-4(6)8-3/h1-14H,15-20,30H2,(H,33,36)(H,31,32,34);1-6H,7-11H2;1-7H;2-5H,6,10H2,1H3;1-5,10-11H;1-2H
• InChIKey: LZEVDSCYVJSHIO-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 322.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.12
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate?

The IUPAC name of N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate (CID 159499458) is N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate?

The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate is COC(=O)c1ccc(CN)cc1.Clc1ccnc(Cl)n1.Clc1nccc(-c2ccc(CN3CCOCC3)cc2)n1.Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(CN4CCOCC4)cc3)n2)cc1.O=Cc1ccc(-c2ccnc(Cl)n2)cc1.O=Cc1ccc(B(O)O)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate?

The InChIKey is LZEVDSCYVJSHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C15H16ClN3O.C11H7ClN2O.C9H11NO2.C7H7BO3.C4H2Cl2N2/c30-25-3-1-2-4-27(25)33-28(36)24-11-5-21(6-12-24)19-32-29-31-14-13-26(34-29)23-9-7-22(8-10-23)20-35-15-17-37-18-16-35;16-15-17-6-5-14(18-15)13-3-1-12(2-4-13)11-19-7-9-20-10-8-19;12-11-13-6-5-10(14-11)9-3-1-8(7-15)2-4-9;1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-6-1-3-7(4-2-6)8(10)11;5-3-1-2-7-4(6)8-3/h1-14H,15-20,30H2,(H,33,36)(H,31,32,34);1-6H,7-11H2;1-7H;2-5H,6,10H2,1H3;1-5,10-11H;1-2H.

What are the key properties of N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate?

N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate has a molecular weight of 1467.12 g/mol, XLogP of 11.56, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate is sourced from PubChem (CID 159499458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).