4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate

C93H105N15O8 — CID 159943614

About 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate

4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 159943614) has the molecular formula C93H105N15O8 and a molecular weight of 1560.96 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 159943614
• Molecular Formula: C93H105N15O8
• Molecular Weight: 1560.96 g/mol
• Exact Mass: 1559.83
• IUPAC Name: 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.CCN1CCN(c2ccc(Nc3nccc(-c4ccc(N)cc4)n3)cc2)CC1
• InChI: InChI=1S/C36H40N4O4.C35H39N5O4.C22H26N6/c1-36(2,3)44-35(42)39-32(23-26-7-5-4-6-8-26)33(41)24-27-9-13-29(14-10-27)31-17-18-37-34(38-31)25-28-11-15-30(16-12-28)40-19-21-43-22-20-40;1-35(2,3)44-34(42)39-31(23-25-7-5-4-6-8-25)33(41)37-28-13-11-27(12-14-28)30-17-18-36-32(38-30)24-26-9-15-29(16-10-26)40-19-21-43-22-20-40;1-2-27-13-15-28(16-14-27)20-9-7-19(8-10-20)25-22-24-12-11-21(26-22)17-3-5-18(23)6-4-17/h4-18,32H,19-25H2,1-3H3,(H,39,42);4-18,31H,19-24H2,1-3H3,(H,37,41)(H,39,42);3-12H,2,13-16,23H2,1H3,(H,24,25,26)/t32-;31-;/m10./s1
• InChIKey: OBEZYDHOVSQUSV-WTMLSMSSSA-N
• XLogP: 15.08
• TPSA: 269.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.96
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate (CID 159943614) is 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.CCN1CCN(c2ccc(Nc3nccc(-c4ccc(N)cc4)n3)cc2)CC1.

What is the InChIKey of 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is OBEZYDHOVSQUSV-WTMLSMSSSA-N. The full InChI is InChI=1S/C36H40N4O4.C35H39N5O4.C22H26N6/c1-36(2,3)44-35(42)39-32(23-26-7-5-4-6-8-26)33(41)24-27-9-13-29(14-10-27)31-17-18-37-34(38-31)25-28-11-15-30(16-12-28)40-19-21-43-22-20-40;1-35(2,3)44-34(42)39-31(23-25-7-5-4-6-8-25)33(41)37-28-13-11-27(12-14-28)30-17-18-36-32(38-30)24-26-9-15-29(16-10-26)40-19-21-43-22-20-40;1-2-27-13-15-28(16-14-27)20-9-7-19(8-10-20)25-22-24-12-11-21(26-22)17-3-5-18(23)6-4-17/h4-18,32H,19-25H2,1-3H3,(H,39,42);4-18,31H,19-24H2,1-3H3,(H,37,41)(H,39,42);3-12H,2,13-16,23H2,1H3,(H,24,25,26)/t32-;31-;/m10./s1.

What are the key properties of 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate?

4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 1560.96 g/mol, XLogP of 15.08, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 159943614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).