4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C79H75BCl3F5N18O7 — CID 160860625

IUPAC4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CC(O)N(C)C(F)C4)cc3)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1C(O)CN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2cnc(Cl)nc2Cl)c1
InChIInChI=1S/C30H29F2N7O2.C19H14ClFN4O.C11H16FN3O.C10H6Cl2FN3.C9H10BNO3/c1-3-27(40)35-22-8-4-6-19(14-22)29-25(34-23-9-5-7-20(31)15-23)16-33-30(37-29)36-21-10-12-24(13-11-21)39-17-26(32)38(2)28(41)18-39;1-2-17(26)24-14-7-3-5-12(9-14)18-16(11-22-19(20)25-18)23-15-8-4-6-13(21)10-15;1-14-10(12)6-15(7-11(14)16)9-4-2-8(13)3-5-9;11-9-8(5-14-10(12)16-9)15-7-3-1-2-6(13)4-7;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-16,26,28,34,41H,1,17-18H2,2H3,(H,35,40)(H,33,36,37);2-11,23H,1H2,(H,24,26);2-5,10-11,16H,6-7,13H2,1H3;1-5,15H;2-6,13-14H,1H2,(H,11,12)
InChIKeySKKWEAUWDAVBGQ-UHFFFAOYSA-N
MW1600.75 g/mol
LogP13.86
Rot. Bonds19

About 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 160860625) has the molecular formula C79H75BCl3F5N18O7 and a molecular weight of 1600.75 g/mol. Its IUPAC name is 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID160860625
Molecular FormulaC79H75BCl3F5N18O7
Molecular Weight1600.75 g/mol
Exact Mass1598.51
IUPAC Name4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CC(O)N(C)C(F)C4)cc3)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1C(O)CN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2cnc(Cl)nc2Cl)c1
InChIInChI=1S/C30H29F2N7O2.C19H14ClFN4O.C11H16FN3O.C10H6Cl2FN3.C9H10BNO3/c1-3-27(40)35-22-8-4-6-19(14-22)29-25(34-23-9-5-7-20(31)15-23)16-33-30(37-29)36-21-10-12-24(13-11-21)39-17-26(32)38(2)28(41)18-39;1-2-17(26)24-14-7-3-5-12(9-14)18-16(11-22-19(20)25-18)23-15-8-4-6-13(21)10-15;1-14-10(12)6-15(7-11(14)16)9-4-2-8(13)3-5-9;11-9-8(5-14-10(12)16-9)15-7-3-1-2-6(13)4-7;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-16,26,28,34,41H,1,17-18H2,2H3,(H,35,40)(H,33,36,37);2-11,23H,1H2,(H,24,26);2-5,10-11,16H,6-7,13H2,1H3;1-5,15H;2-6,13-14H,1H2,(H,11,12)
InChIKeySKKWEAUWDAVBGQ-UHFFFAOYSA-N
XLogP13.86
TPSA332.66 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001600.75
LogP ≤ 513.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid with MolForge

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Related Compounds

N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361460
N-[4-fluoro-3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361463
N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361482
N-[3-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361486
N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 118361488
N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361549
N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 118361597
N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361604
N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361647
N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361648
N-[2-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361650
N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361652

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 160860625) is 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2nc(Cl)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CC(O)N(C)C(F)C4)cc3)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1C(O)CN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2cnc(Cl)nc2Cl)c1.
What is the InChIKey of 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is SKKWEAUWDAVBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2.C19H14ClFN4O.C11H16FN3O.C10H6Cl2FN3.C9H10BNO3/c1-3-27(40)35-22-8-4-6-19(14-22)29-25(34-23-9-5-7-20(31)15-23)16-33-30(37-29)36-21-10-12-24(13-11-21)39-17-26(32)38(2)28(41)18-39;1-2-17(26)24-14-7-3-5-12(9-14)18-16(11-22-19(20)25-18)23-15-8-4-6-13(21)10-15;1-14-10(12)6-15(7-11(14)16)9-4-2-8(13)3-5-9;11-9-8(5-14-10(12)16-9)15-7-3-1-2-6(13)4-7;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-16,26,28,34,41H,1,17-18H2,2H3,(H,35,40)(H,33,36,37);2-11,23H,1H2,(H,24,26);2-5,10-11,16H,6-7,13H2,1H3;1-5,15H;2-6,13-14H,1H2,(H,11,12).
What are the key properties of 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?
4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 1600.75 g/mol, XLogP of 13.86, 19 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-6-fluoro-1-methylpiperazin-2-ol;N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,4-dichloro-N-(3-fluorophenyl)pyrimidin-5-amine;N-[3-[5-(3-fluoroanilino)-2-[4-(3-fluoro-5-hydroxy-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 160860625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).