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

C81H77BCl3F5N16O5 — CID 158147040

About N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]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;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 158147040) has the molecular formula C81H77BCl3F5N16O5 and a molecular weight of 1566.77 g/mol. Its IUPAC name is N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 158147040
• Molecular Formula: C81H77BCl3F5N16O5
• Molecular Weight: 1566.77 g/mol
• Exact Mass: 1564.53
• IUPAC Name: N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Cl)ncc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)C(F)C4)cc3)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2ccc(Cl)nc2Cl)c1
• InChI: InChI=1S/C31H30F2N6O.C19H14ClFN4O.C11H7Cl2FN2.C11H16FN3.C9H10BNO3/c1-3-30(40)36-24-8-4-6-21(18-24)31-27(34-25-9-5-7-22(32)19-25)14-15-29(37-31)35-23-10-12-26(13-11-23)39-17-16-38(2)28(33)20-39;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;12-10-5-4-9(11(13)16-10)15-8-3-1-2-7(14)6-8;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-15,18-19,28,34H,1,16-17,20H2,2H3,(H,35,37)(H,36,40);2-11,23H,1H2,(H,24,26);1-6,15H;2-5,11H,6-8,13H2,1H3;2-6,13-14H,1H2,(H,11,12)
• InChIKey: FUQKCPMHLFVDRG-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 266.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1566.77
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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': '2-halo_pyridine', '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-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]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;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-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 158147040) is N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]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;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]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;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]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)ccc2Nc2cccc(F)c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN1CCN(c2ccc(N)cc2)CC1F.Fc1cccc(Nc2ccc(Cl)nc2Cl)c1.

What is the InChIKey of N-[3-[2-chloro-5-(3-fluoroanilino)pyrimidin-4-yl]phenyl]prop-2-enamide;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is FUQKCPMHLFVDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O.C19H14ClFN4O.C11H7Cl2FN2.C11H16FN3.C9H10BNO3/c1-3-30(40)36-24-8-4-6-21(18-24)31-27(34-25-9-5-7-22(32)19-25)14-15-29(37-31)35-23-10-12-26(13-11-23)39-17-16-38(2)28(33)20-39;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;12-10-5-4-9(11(13)16-10)15-8-3-1-2-7(14)6-8;1-14-6-7-15(8-11(14)12)10-4-2-9(13)3-5-10;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h3-15,18-19,28,34H,1,16-17,20H2,2H3,(H,35,37)(H,36,40);2-11,23H,1H2,(H,24,26);1-6,15H;2-5,11H,6-8,13H2,1H3;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;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]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;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 1566.77 g/mol, XLogP of 16.43, 19 rotatable bonds, 10 hydrogen bond donors, and 18 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;2,6-dichloro-N-(3-fluorophenyl)pyridin-3-amine;N-[3-[3-(3-fluoroanilino)-6-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-2-pyridinyl]phenyl]prop-2-enamide;4-(3-fluoro-4-methylpiperazin-1-yl)aniline;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 158147040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).