azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone

C86H91F6N21O7 — CID 157335702

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4CO)c3C(=O)N3CCC3)ccc2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCN(C)CC5)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C29H29F4N7O2.C29H32FN7O3.C28H30FN7O2/c1-17-14-19-21(36-17)5-7-23(25(19)30)42-27-24(28(41)40-8-3-9-40)26(34-16-35-27)37-18-4-6-22(20(15-18)29(31,32)33)39-12-10-38(2)11-13-39;1-18-14-21-23(33-18)6-7-24(26(21)30)40-28-25(29(39)37-8-3-9-37)27(31-17-32-28)34-22-5-4-20(15-19(22)16-38)36-12-10-35(2)11-13-36;1-18-15-21-22(32-18)7-8-23(25(21)29)38-27-24(28(37)36-9-4-10-36)26(30-17-31-27)33-19-5-3-6-20(16-19)35-13-11-34(2)12-14-35/h4-7,14-16,36H,3,8-13H2,1-2H3,(H,34,35,37);4-7,14-15,17,33,38H,3,8-13,16H2,1-2H3,(H,31,32,34);3,5-8,15-17,32H,4,9-14H2,1-2H3,(H,30,31,33)
InChIKeyBFUVARNIAGTXEJ-UHFFFAOYSA-N
MW1644.80 g/mol
LogP14.13
Rot. Bonds19

About azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (PubChem CID 157335702) has the molecular formula C86H91F6N21O7 and a molecular weight of 1644.80 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
PubChem CID157335702
Molecular FormulaC86H91F6N21O7
Molecular Weight1644.80 g/mol
Exact Mass1643.73
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4CO)c3C(=O)N3CCC3)ccc2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCN(C)CC5)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C29H29F4N7O2.C29H32FN7O3.C28H30FN7O2/c1-17-14-19-21(36-17)5-7-23(25(19)30)42-27-24(28(41)40-8-3-9-40)26(34-16-35-27)37-18-4-6-22(20(15-18)29(31,32)33)39-12-10-38(2)11-13-39;1-18-14-21-23(33-18)6-7-24(26(21)30)40-28-25(29(39)37-8-3-9-37)27(31-17-32-28)34-22-5-4-20(15-19(22)16-38)36-12-10-35(2)11-13-36;1-18-15-21-22(32-18)7-8-23(25(21)29)38-27-24(28(37)36-9-4-10-36)26(30-17-31-27)33-19-5-3-6-20(16-19)35-13-11-34(2)12-14-35/h4-7,14-16,36H,3,8-13H2,1-2H3,(H,34,35,37);4-7,14-15,17,33,38H,3,8-13,16H2,1-2H3,(H,31,32,34);3,5-8,15-17,32H,4,9-14H2,1-2H3,(H,30,31,33)
InChIKeyBFUVARNIAGTXEJ-UHFFFAOYSA-N
XLogP14.13
TPSA289.09 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001644.80
LogP ≤ 514.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 122519330
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 122519350
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 122520513
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
CID 122520516
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 122520517
azetidin-1-yl-[4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
CID 122520527
N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
CID 122520529
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
CID 122520531
N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 122520533
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 122520559
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 122520580
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
CID 122520591

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (CID 157335702) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4CO)c3C(=O)N3CCC3)ccc2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCN(C)CC5)c4)c3C(=O)N3CCC3)ccc2[nH]1.
What is the InChIKey of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is BFUVARNIAGTXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N7O2.C29H32FN7O3.C28H30FN7O2/c1-17-14-19-21(36-17)5-7-23(25(19)30)42-27-24(28(41)40-8-3-9-40)26(34-16-35-27)37-18-4-6-22(20(15-18)29(31,32)33)39-12-10-38(2)11-13-39;1-18-14-21-23(33-18)6-7-24(26(21)30)40-28-25(29(39)37-8-3-9-37)27(31-17-32-28)34-22-5-4-20(15-19(22)16-38)36-12-10-35(2)11-13-36;1-18-15-21-22(32-18)7-8-23(25(21)29)38-27-24(28(37)36-9-4-10-36)26(30-17-31-27)33-19-5-3-6-20(16-19)35-13-11-34(2)12-14-35/h4-7,14-16,36H,3,8-13H2,1-2H3,(H,34,35,37);4-7,14-15,17,33,38H,3,8-13,16H2,1-2H3,(H,31,32,34);3,5-8,15-17,32H,4,9-14H2,1-2H3,(H,30,31,33).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 1644.80 g/mol, XLogP of 14.13, 19 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 157335702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).