6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one

C124H103F10N27O9 — CID 158770777

About 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one (PubChem CID 158770777) has the molecular formula C124H103F10N27O9 and a molecular weight of 2305.35 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one
• PubChem CID: 158770777
• Molecular Formula: C124H103F10N27O9
• Molecular Weight: 2305.35 g/mol
• Exact Mass: 2303.83
• IUPAC Name: 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one
• SMILES: [C-]#[N+]c1c(Nc2ccc(C(=O)NC)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(CC(C)=O)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)nc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCOCC3)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2
• InChI: InChI=1S/C27H24F2N6O2.C25H23F2N7O.C25H21F2N5O2.C24H18F2N4O2.C23H17F2N5O2/c1-16-12-20-21(13-16)24(29)23(14-22(20)28)37-27-25(30-3)26(31-15-32-27)33-18-4-6-19(7-5-18)35-10-8-34(9-11-35)17(2)36;1-15-10-17-18(11-15)22(27)20(12-19(17)26)35-25-23(28-2)24(30-14-31-25)32-16-4-5-21(29-13-16)34-8-6-33(3)7-9-34;1-15-11-18-19(12-15)22(27)21(13-20(18)26)34-25-23(28-2)24(29-14-30-25)31-16-3-5-17(6-4-16)32-7-9-33-10-8-32;1-13-8-17-18(9-13)21(26)20(11-19(17)25)32-24-22(27-3)23(28-12-29-24)30-16-6-4-15(5-7-16)10-14(2)31;1-12-8-15-16(9-12)19(25)18(10-17(15)24)32-23-20(26-2)21(28-11-29-23)30-14-6-4-13(5-7-14)22(31)27-3/h4-7,13-15H,8-12H2,1-2H3,(H,31,32,33);4-5,11-14H,6-10H2,1,3H3,(H,30,31,32);3-6,12-14H,7-11H2,1H3,(H,29,30,31);4-7,9,11-12H,8,10H2,1-2H3,(H,28,29,30);4-7,9-11H,8H2,1,3H3,(H,27,31)(H,28,29,30)
• InChIKey: IPVJTDZXLWFJLZ-UHFFFAOYSA-N
• XLogP: 27.15
• TPSA: 358.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2305.35
LogP ≤ 5	27.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one?

The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one (CID 158770777) is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one.

What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one?

The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one is [C-]#[N+]c1c(Nc2ccc(C(=O)NC)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(CC(C)=O)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)nc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCOCC3)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.

What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one?

The InChIKey is IPVJTDZXLWFJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2.C25H23F2N7O.C25H21F2N5O2.C24H18F2N4O2.C23H17F2N5O2/c1-16-12-20-21(13-16)24(29)23(14-22(20)28)37-27-25(30-3)26(31-15-32-27)33-18-4-6-19(7-5-18)35-10-8-34(9-11-35)17(2)36;1-15-10-17-18(11-15)22(27)20(12-19(17)26)35-25-23(28-2)24(30-14-31-25)32-16-4-5-21(29-13-16)34-8-6-33(3)7-9-34;1-15-11-18-19(12-15)22(27)21(13-20(18)26)34-25-23(28-2)24(29-14-30-25)31-16-3-5-17(6-4-16)32-7-9-33-10-8-32;1-13-8-17-18(9-13)21(26)20(11-19(17)25)32-24-22(27-3)23(28-12-29-24)30-16-6-4-15(5-7-16)10-14(2)31;1-12-8-15-16(9-12)19(25)18(10-17(15)24)32-23-20(26-2)21(28-11-29-23)30-14-6-4-13(5-7-14)22(31)27-3/h4-7,13-15H,8-12H2,1-2H3,(H,31,32,33);4-5,11-14H,6-10H2,1,3H3,(H,30,31,32);3-6,12-14H,7-11H2,1H3,(H,29,30,31);4-7,9,11-12H,8,10H2,1-2H3,(H,28,29,30);4-7,9-11H,8H2,1,3H3,(H,27,31)(H,28,29,30).

What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one?

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one has a molecular weight of 2305.35 g/mol, XLogP of 27.15, 26 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-N-methylbenzamide;1-[4-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone;1-[4-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]phenyl]propan-2-one is sourced from PubChem (CID 158770777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).