N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid

C43H42BrN9O5 — CID 161408755

IUPACN-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(Br)c3)n2)cc1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C22H22BrN5O2.C21H20N4O3/c1-15(29)25-17-4-2-16(3-5-17)20-8-9-24-22(27-20)26-18-6-7-21(19(23)14-18)28-10-12-30-13-11-28;26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h2-9,14H,10-13H2,1H3,(H,25,29)(H,24,26,27);1-10H,11-14H2,(H,26,27)(H,22,23,24)
InChIKeyVVERLZOUEJFZJP-UHFFFAOYSA-N
MW844.77 g/mol
LogP7.87
Rot. Bonds10

About N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid

N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid (PubChem CID 161408755) has the molecular formula C43H42BrN9O5 and a molecular weight of 844.77 g/mol. Its IUPAC name is N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound NameN-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
PubChem CID161408755
Molecular FormulaC43H42BrN9O5
Molecular Weight844.77 g/mol
Exact Mass843.25
IUPAC NameN-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(Br)c3)n2)cc1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C22H22BrN5O2.C21H20N4O3/c1-15(29)25-17-4-2-16(3-5-17)20-8-9-24-22(27-20)26-18-6-7-21(19(23)14-18)28-10-12-30-13-11-28;26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h2-9,14H,10-13H2,1H3,(H,25,29)(H,24,26,27);1-10H,11-14H2,(H,26,27)(H,22,23,24)
InChIKeyVVERLZOUEJFZJP-UHFFFAOYSA-N
XLogP7.87
TPSA166.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.77
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride
CID 159314126
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 87724908
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid?
The IUPAC name of N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid (CID 161408755) is N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid is CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(Br)c3)n2)cc1.O=C(O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid?
The InChIKey is VVERLZOUEJFZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2.C21H20N4O3/c1-15(29)25-17-4-2-16(3-5-17)20-8-9-24-22(27-20)26-18-6-7-21(19(23)14-18)28-10-12-30-13-11-28;26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h2-9,14H,10-13H2,1H3,(H,25,29)(H,24,26,27);1-10H,11-14H2,(H,26,27)(H,22,23,24).
What are the key properties of N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid?
N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid has a molecular weight of 844.77 g/mol, XLogP of 7.87, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 161408755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).