N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine

C97H86F8N22O4 — CID 160570783

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine
SMILESCC1=Cc2c(ccc(Oc3ncnc(Nc4ccccn4)c3F)c2F)C1.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCNCC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C27H26F2N6O.C26H24F2N6O.C25H22F2N6O.C19H14F2N4O/c1-4-34-9-11-35(12-10-34)22-7-6-19(15-21(22)28)33-26-25(30-3)27(32-16-31-26)36-23-8-5-18-13-17(2)14-20(18)24(23)29;1-16-12-17-4-7-22(23(28)19(17)13-16)35-26-24(29-2)25(30-15-31-26)32-18-5-6-21(20(27)14-18)34-10-8-33(3)9-11-34;1-15-11-16-3-6-21(22(27)18(16)12-15)34-25-23(28-2)24(30-14-31-25)32-17-4-5-20(19(26)13-17)33-9-7-29-8-10-33;1-11-8-12-5-6-14(16(20)13(12)9-11)26-19-17(21)18(23-10-24-19)25-15-4-2-3-7-22-15/h5-8,14-16H,4,9-13H2,1-2H3,(H,31,32,33);4-7,13-15H,8-12H2,1,3H3,(H,30,31,32);3-6,12-14,29H,7-11H2,1H3,(H,30,31,32);2-7,9-10H,8H2,1H3,(H,22,23,24,25)
InChIKeyRANDNTGPZGTPMK-UHFFFAOYSA-N
MW1775.89 g/mol
LogP21.35
Rot. Bonds20

About N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine

N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine (PubChem CID 160570783) has the molecular formula C97H86F8N22O4 and a molecular weight of 1775.89 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine
PubChem CID160570783
Molecular FormulaC97H86F8N22O4
Molecular Weight1775.89 g/mol
Exact Mass1774.71
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine
SMILESCC1=Cc2c(ccc(Oc3ncnc(Nc4ccccn4)c3F)c2F)C1.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCNCC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C27H26F2N6O.C26H24F2N6O.C25H22F2N6O.C19H14F2N4O/c1-4-34-9-11-35(12-10-34)22-7-6-19(15-21(22)28)33-26-25(30-3)27(32-16-31-26)36-23-8-5-18-13-17(2)14-20(18)24(23)29;1-16-12-17-4-7-22(23(28)19(17)13-16)35-26-24(29-2)25(30-15-31-26)32-18-5-6-21(20(27)14-18)34-10-8-33(3)9-11-34;1-15-11-16-3-6-21(22(27)18(16)12-15)34-25-23(28-2)24(30-14-31-25)32-17-4-5-20(19(26)13-17)33-9-7-29-8-10-33;1-11-8-12-5-6-14(16(20)13(12)9-11)26-19-17(21)18(23-10-24-19)25-15-4-2-3-7-22-15/h5-8,14-16H,4,9-13H2,1-2H3,(H,31,32,33);4-7,13-15H,8-12H2,1,3H3,(H,30,31,32);3-6,12-14,29H,7-11H2,1H3,(H,30,31,32);2-7,9-10H,8H2,1H3,(H,22,23,24,25)
InChIKeyRANDNTGPZGTPMK-UHFFFAOYSA-N
XLogP21.35
TPSA242.36 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms131
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.89
LogP ≤ 521.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine (CID 160570783) is N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine is CC1=Cc2c(ccc(Oc3ncnc(Nc4ccccn4)c3F)c2F)C1.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCNCC3)c(F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine?
The InChIKey is RANDNTGPZGTPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O.C26H24F2N6O.C25H22F2N6O.C19H14F2N4O/c1-4-34-9-11-35(12-10-34)22-7-6-19(15-21(22)28)33-26-25(30-3)27(32-16-31-26)36-23-8-5-18-13-17(2)14-20(18)24(23)29;1-16-12-17-4-7-22(23(28)19(17)13-16)35-26-24(29-2)25(30-15-31-26)32-18-5-6-21(20(27)14-18)34-10-8-33(3)9-11-34;1-15-11-16-3-6-21(22(27)18(16)12-15)34-25-23(28-2)24(30-14-31-25)32-17-4-5-20(19(26)13-17)33-9-7-29-8-10-33;1-11-8-12-5-6-14(16(20)13(12)9-11)26-19-17(21)18(23-10-24-19)25-15-4-2-3-7-22-15/h5-8,14-16H,4,9-13H2,1-2H3,(H,31,32,33);4-7,13-15H,8-12H2,1,3H3,(H,30,31,32);3-6,12-14,29H,7-11H2,1H3,(H,30,31,32);2-7,9-10H,8H2,1H3,(H,22,23,24,25).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine?
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine has a molecular weight of 1775.89 g/mol, XLogP of 21.35, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine is sourced from PubChem (CID 160570783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).