6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol

C81H78F6N18O4 — CID 158670833

IUPAC6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol
SMILES[C-]#[N+]c1c(Nc2ccc(CN3CCN(C)CC3)cc2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cc2CO)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C27H24F4N6O.C27H27FN6O2.C27H27FN6O/c1-16-12-17-4-7-22(23(28)19(17)13-16)38-26-24(32-2)25(33-15-34-26)35-18-5-6-21(20(14-18)27(29,30)31)37-10-8-36(3)9-11-37;1-17-12-18-4-7-23(24(28)21(18)13-17)36-27-25(29-2)26(30-16-31-27)32-22-6-5-20(14-19(22)15-35)34-10-8-33(3)9-11-34;1-18-14-20-6-9-23(24(28)22(20)15-18)35-27-25(29-2)26(30-17-31-27)32-21-7-4-19(5-8-21)16-34-12-10-33(3)11-13-34/h4-7,13-15H,8-12H2,1,3H3,(H,33,34,35);4-7,13-14,16,35H,8-12,15H2,1,3H3,(H,30,31,32);4-9,15,17H,10-14,16H2,1,3H3,(H,30,31,32)
InChIKeyIDXVLTIUPAKQBO-UHFFFAOYSA-N
MW1481.62 g/mol
LogP16.75
Rot. Bonds17

About 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol

6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol (PubChem CID 158670833) has the molecular formula C81H78F6N18O4 and a molecular weight of 1481.62 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol
PubChem CID158670833
Molecular FormulaC81H78F6N18O4
Molecular Weight1481.62 g/mol
Exact Mass1480.64
IUPAC Name6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol
SMILES[C-]#[N+]c1c(Nc2ccc(CN3CCN(C)CC3)cc2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cc2CO)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C27H24F4N6O.C27H27FN6O2.C27H27FN6O/c1-16-12-17-4-7-22(23(28)19(17)13-16)38-26-24(32-2)25(33-15-34-26)35-18-5-6-21(20(14-18)27(29,30)31)37-10-8-36(3)9-11-37;1-17-12-18-4-7-23(24(28)21(18)13-17)36-27-25(29-2)26(30-16-31-27)32-22-6-5-20(14-19(22)15-35)34-10-8-33(3)9-11-34;1-18-14-20-6-9-23(24(28)22(20)15-18)35-27-25(29-2)26(30-17-31-27)32-21-7-4-19(5-8-21)16-34-12-10-33(3)11-13-34/h4-7,13-15H,8-12H2,1,3H3,(H,33,34,35);4-7,13-14,16,35H,8-12,15H2,1,3H3,(H,30,31,32);4-9,15,17H,10-14,16H2,1,3H3,(H,30,31,32)
InChIKeyIDXVLTIUPAKQBO-UHFFFAOYSA-N
XLogP16.75
TPSA193.87 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.62
LogP ≤ 516.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol (CID 158670833) is 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol is [C-]#[N+]c1c(Nc2ccc(CN3CCN(C)CC3)cc2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cc2CO)ncnc1Oc1ccc2c(c1F)C=C(C)C2.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol?
The InChIKey is IDXVLTIUPAKQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O.C27H27FN6O2.C27H27FN6O/c1-16-12-17-4-7-22(23(28)19(17)13-16)38-26-24(32-2)25(33-15-34-26)35-18-5-6-21(20(14-18)27(29,30)31)37-10-8-36(3)9-11-37;1-17-12-18-4-7-23(24(28)21(18)13-17)36-27-25(29-2)26(30-16-31-27)32-22-6-5-20(14-19(22)15-35)34-10-8-33(3)9-11-34;1-18-14-20-6-9-23(24(28)22(20)15-18)35-27-25(29-2)26(30-17-31-27)32-21-7-4-19(5-8-21)16-34-12-10-33(3)11-13-34/h4-7,13-15H,8-12H2,1,3H3,(H,33,34,35);4-7,13-14,16,35H,8-12,15H2,1,3H3,(H,30,31,32);4-9,15,17H,10-14,16H2,1,3H3,(H,30,31,32).
What are the key properties of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol?
6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol has a molecular weight of 1481.62 g/mol, XLogP of 16.75, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;[2-[[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 158670833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).