N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide

C59H60F4N14O3 — CID 134511883

About N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide

N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide (PubChem CID 134511883) has the molecular formula C59H60F4N14O3 and a molecular weight of 1089.22 g/mol. Its IUPAC name is N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
• PubChem CID: 134511883
• Molecular Formula: C59H60F4N14O3
• Molecular Weight: 1089.22 g/mol
• Exact Mass: 1088.49
• IUPAC Name: N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cc(C(F)(F)F)nc(Nc3cccc(N4CCN(C)C(C(=C)C(=O)Nc5cccc(-c6cc(Nc7ccc(N8CCOCC8)c(F)c7)nc(Nc7cccc(N8CCN(C)CC8)c7)n6)c5)C4)c3)n2)c1
• InChI: InChI=1S/C59H60F4N14O3/c1-5-55(78)65-41-12-6-10-39(30-41)49-35-53(59(61,62)63)71-57(69-49)67-44-15-9-17-47(33-44)77-25-22-74(4)52(37-77)38(2)56(79)66-42-13-7-11-40(31-42)50-36-54(64-45-18-19-51(48(60)34-45)76-26-28-80-29-27-76)72-58(70-50)68-43-14-8-16-46(32-43)75-23-20-73(3)21-24-75/h5-19,30-36,52H,1-2,20-29,37H2,3-4H3,(H,65,78)(H,66,79)(H,67,69,71)(H2,64,68,70,72)
• InChIKey: YEMDXTQWDSHPAU-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 171.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.22
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

The IUPAC name of N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide (CID 134511883) is N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

The canonical SMILES for N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(C(F)(F)F)nc(Nc3cccc(N4CCN(C)C(C(=C)C(=O)Nc5cccc(-c6cc(Nc7ccc(N8CCOCC8)c(F)c7)nc(Nc7cccc(N8CCN(C)CC8)c7)n6)c5)C4)c3)n2)c1.

What is the InChIKey of N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

The InChIKey is YEMDXTQWDSHPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60F4N14O3/c1-5-55(78)65-41-12-6-10-39(30-41)49-35-53(59(61,62)63)71-57(69-49)67-44-15-9-17-47(33-44)77-25-22-74(4)52(37-77)38(2)56(79)66-42-13-7-11-40(31-42)50-36-54(64-45-18-19-51(48(60)34-45)76-26-28-80-29-27-76)72-58(70-50)68-43-14-8-16-46(32-43)75-23-20-73(3)21-24-75/h5-19,30-36,52H,1-2,20-29,37H2,3-4H3,(H,65,78)(H,66,79)(H,67,69,71)(H2,64,68,70,72).

What are the key properties of N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide has a molecular weight of 1089.22 g/mol, XLogP of 10.02, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide is sourced from PubChem (CID 134511883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).