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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid

C79H75BCl3F5N18O5 — CID 160832367

IUPACN-[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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)C(F)C4)cc3)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2cnc(Cl)nc2Cl)c1
InChIInChI=1S/C30H29F2N7O.C19H14ClFN4O.C11H16FN3.C10H6Cl2FN3.C9H10BNO3/c1-3-28(40)35-23-8-4-6-20(16-23)29-26(34-24-9-5-7-21(31)17-24)18-33-30(37-29)36-22-10-12-25(13-11-22)39-15-14-38(2)27(32)19-39;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;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;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/h3-13,16-18,27,34H,1,14-15,19H2,2H3,(H,35,40)(H,33,36,37);2-11,23H,1H2,(H,24,26);2-5,11H,6-8,13H2,1H3;1-5,15H;2-6,13-14H,1H2,(H,11,12)
InChIKeySGYRDGOBWIKJON-UHFFFAOYSA-N
MW1568.75 g/mol
LogP15.22
Rot. Bonds19

About 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid

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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 160832367) has the molecular formula C79H75BCl3F5N18O5 and a molecular weight of 1568.75 g/mol. Its IUPAC name is 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound NameN-[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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID160832367
Molecular FormulaC79H75BCl3F5N18O5
Molecular Weight1568.75 g/mol
Exact Mass1566.52
IUPAC NameN-[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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)C(F)C4)cc3)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2cnc(Cl)nc2Cl)c1
InChIInChI=1S/C30H29F2N7O.C19H14ClFN4O.C11H16FN3.C10H6Cl2FN3.C9H10BNO3/c1-3-28(40)35-23-8-4-6-20(16-23)29-26(34-24-9-5-7-21(31)17-24)18-33-30(37-29)36-22-10-12-25(13-11-22)39-15-14-38(2)27(32)19-39;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;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;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/h3-13,16-18,27,34H,1,14-15,19H2,2H3,(H,35,40)(H,33,36,37);2-11,23H,1H2,(H,24,26);2-5,11H,6-8,13H2,1H3;1-5,15H;2-6,13-14H,1H2,(H,11,12)
InChIKeySGYRDGOBWIKJON-UHFFFAOYSA-N
XLogP15.22
TPSA292.20 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.75
LogP ≤ 515.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid with MolForge

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Related Compounds

N-[3-[6-chloro-3-(3-fluoroanilino)-2-pyridinyl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperidin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 162235772
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
CID 134511887
N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361461
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide;4-morpholin-4-ylaniline
CID 161294403
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590

Frequently Asked Questions

What is the IUPAC name of 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 160832367) is 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2nc(Cl)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)C(F)C4)cc3)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2cnc(Cl)nc2Cl)c1.
What is the InChIKey of 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is SGYRDGOBWIKJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O.C19H14ClFN4O.C11H16FN3.C10H6Cl2FN3.C9H10BNO3/c1-3-28(40)35-23-8-4-6-20(16-23)29-26(34-24-9-5-7-21(31)17-24)18-33-30(37-29)36-22-10-12-25(13-11-22)39-15-14-38(2)27(32)19-39;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;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;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/h3-13,16-18,27,34H,1,14-15,19H2,2H3,(H,35,40)(H,33,36,37);2-11,23H,1H2,(H,24,26);2-5,11H,6-8,13H2,1H3;1-5,15H;2-6,13-14H,1H2,(H,11,12).
What are the key properties of 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?
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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 1568.75 g/mol, XLogP of 15.22, 19 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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-4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 160832367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).