azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone

C58H60F5N15O4 — CID 145145222

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(CC6CCN6C(=O)c6c(Nc7ccc(CN8CCN(C)CC8)cn7)ncnc6Oc6ccc7[nH]c(C)cc7c6F)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C58H60F5N15O4/c1-34-25-40-43(69-34)8-10-45(50(40)59)81-54-48(56(79)77-14-4-15-77)52(65-32-67-54)71-38-7-6-37(42(27-38)58(61,62)63)30-75-21-23-76(24-22-75)31-39-13-16-78(39)57(80)49-53(72-47-12-5-36(28-64-47)29-74-19-17-73(3)18-20-74)66-33-68-55(49)82-46-11-9-44-41(51(46)60)26-35(2)70-44/h5-12,25-28,32-33,39,69-70H,4,13-24,29-31H2,1-3H3,(H,65,67,71)(H,64,66,68,72)
InChIKeyZTMAOPQNSZZNTH-UHFFFAOYSA-N
MW1126.21 g/mol
LogP9.24
Rot. Bonds16

About azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (PubChem CID 145145222) has the molecular formula C58H60F5N15O4 and a molecular weight of 1126.21 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
PubChem CID145145222
Molecular FormulaC58H60F5N15O4
Molecular Weight1126.21 g/mol
Exact Mass1125.49
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(CC6CCN6C(=O)c6c(Nc7ccc(CN8CCN(C)CC8)cn7)ncnc6Oc6ccc7[nH]c(C)cc7c6F)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C58H60F5N15O4/c1-34-25-40-43(69-34)8-10-45(50(40)59)81-54-48(56(79)77-14-4-15-77)52(65-32-67-54)71-38-7-6-37(42(27-38)58(61,62)63)30-75-21-23-76(24-22-75)31-39-13-16-78(39)57(80)49-53(72-47-12-5-36(28-64-47)29-74-19-17-73(3)18-20-74)66-33-68-55(49)82-46-11-9-44-41(51(46)60)26-35(2)70-44/h5-12,25-28,32-33,39,69-70H,4,13-24,29-31H2,1-3H3,(H,65,67,71)(H,64,66,68,72)
InChIKeyZTMAOPQNSZZNTH-UHFFFAOYSA-N
XLogP9.24
TPSA192.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.21
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide
CID 59596390
5-[6-(3-carbamoylpyridin-2-yl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 67530564
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 67530568
5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 87434012
5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(diethylamino)-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 87434510
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(diethylamino)-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 87780287
[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-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 122519335
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-N-methylpyrimidine-5-carboxamide
CID 122519341
[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
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
CID 122520475
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N-methylpyrimidine-5-carboxamide
CID 122520506

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-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-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (CID 145145222) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-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-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-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-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(CC6CCN6C(=O)c6c(Nc7ccc(CN8CCN(C)CC8)cn7)ncnc6Oc6ccc7[nH]c(C)cc7c6F)CC5)c(C(F)(F)F)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-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is ZTMAOPQNSZZNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60F5N15O4/c1-34-25-40-43(69-34)8-10-45(50(40)59)81-54-48(56(79)77-14-4-15-77)52(65-32-67-54)71-38-7-6-37(42(27-38)58(61,62)63)30-75-21-23-76(24-22-75)31-39-13-16-78(39)57(80)49-53(72-47-12-5-36(28-64-47)29-74-19-17-73(3)18-20-74)66-33-68-55(49)82-46-11-9-44-41(51(46)60)26-35(2)70-44/h5-12,25-28,32-33,39,69-70H,4,13-24,29-31H2,1-3H3,(H,65,67,71)(H,64,66,68,72).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 1126.21 g/mol, XLogP of 9.24, 16 rotatable bonds, 4 hydrogen bond donors, and 15 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-[4-[[4-[[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidine-5-carbonyl]azetidin-2-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 145145222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).