3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene

C45H57F7N10O2 — CID 145145245

About 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene

3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene (PubChem CID 145145245) has the molecular formula C45H57F7N10O2 and a molecular weight of 903.00 g/mol. Its IUPAC name is 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene.

Molecular Properties

• Compound Name: 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene
• PubChem CID: 145145245
• Molecular Formula: C45H57F7N10O2
• Molecular Weight: 903.00 g/mol
• Exact Mass: 902.46
• IUPAC Name: 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene
• SMILES: C=C(F)C(=C)C=C(C)C.CCN1CCNCC1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C(=O)N3CC(F)(F)C3)cc(F)c2[nH]1.FC1(F)CNC1
• InChI: InChI=1S/C28H27F4N7O2.C8H11F.C6H14N2.C3H5F2N/c1-16-11-19-23(30)21(12-20(29)24(19)35-16)41-26-22(27(40)39-13-28(31,32)14-39)25(33-15-34-26)36-17-3-5-18(6-4-17)38-9-7-37(2)8-10-38;1-6(2)5-7(3)8(4)9;1-2-8-5-3-7-4-6-8;4-3(5)1-6-2-3/h3-6,11-12,15,35H,7-10,13-14H2,1-2H3,(H,33,34,36);5H,3-4H2,1-2H3;7H,2-6H2,1H3;6H,1-2H2
• InChIKey: VGDIMWPOLBALCF-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 116.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene?

The IUPAC name of 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene (CID 145145245) is 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene.

What is the SMILES notation for 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene?

The canonical SMILES for 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene is C=C(F)C(=C)C=C(C)C.CCN1CCNCC1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C(=O)N3CC(F)(F)C3)cc(F)c2[nH]1.FC1(F)CNC1.

What is the InChIKey of 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene?

The InChIKey is VGDIMWPOLBALCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O2.C8H11F.C6H14N2.C3H5F2N/c1-16-11-19-23(30)21(12-20(29)24(19)35-16)41-26-22(27(40)39-13-28(31,32)14-39)25(33-15-34-26)36-17-3-5-18(6-4-17)38-9-7-37(2)8-10-38;1-6(2)5-7(3)8(4)9;1-2-8-5-3-7-4-6-8;4-3(5)1-6-2-3/h3-6,11-12,15,35H,7-10,13-14H2,1-2H3,(H,33,34,36);5H,3-4H2,1-2H3;7H,2-6H2,1H3;6H,1-2H2.

What are the key properties of 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene?

3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene has a molecular weight of 903.00 g/mol, XLogP of 8.05, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoroazetidine;(3,3-difluoroazetidin-1-yl)-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;1-ethylpiperazine;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene is sourced from PubChem (CID 145145245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).