[6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone

C84H80F9N23O7 — CID 159007306

IUPAC[6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c3C(=O)N3CCC3)cc(F)c2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)nc4)c3C(=O)N3CCC3)cc(F)c2[nH]1.Cc1cn(-c2cc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F5N7O2.C28H28F2N8O3.C28H30F2N8O2/c1-14-6-19-23(30)21(10-20(29)24(19)37-14)42-26-22(27(41)39-4-3-5-39)25(34-12-35-26)38-17-7-16(28(31,32)33)8-18(9-17)40-11-15(2)36-13-40;1-16-12-18-23(30)20(13-19(29)24(18)34-16)41-26-22(28(40)37-6-3-7-37)25(32-15-33-26)35-21-5-4-17(14-31-21)27(39)38-10-8-36(2)9-11-38;1-17-12-20-24(30)22(13-21(29)25(20)34-17)40-27-23(28(39)38-6-3-7-38)26(32-16-33-27)35-18-4-5-19(31-14-18)15-37-10-8-36(2)9-11-37/h6-13,37H,3-5H2,1-2H3,(H,34,35,38);4-5,12-15,34H,3,6-11H2,1-2H3,(H,31,32,33,35);4-5,12-14,16,34H,3,6-11,15H2,1-2H3,(H,32,33,35)
InChIKeyJSBTWXNBTSVVIX-UHFFFAOYSA-N
MW1694.70 g/mol
LogP14.22
Rot. Bonds19

About [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone

[6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone (PubChem CID 159007306) has the molecular formula C84H80F9N23O7 and a molecular weight of 1694.70 g/mol. Its IUPAC name is [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone
PubChem CID159007306
Molecular FormulaC84H80F9N23O7
Molecular Weight1694.70 g/mol
Exact Mass1693.65
IUPAC Name[6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c3C(=O)N3CCC3)cc(F)c2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)nc4)c3C(=O)N3CCC3)cc(F)c2[nH]1.Cc1cn(-c2cc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F5N7O2.C28H28F2N8O3.C28H30F2N8O2/c1-14-6-19-23(30)21(10-20(29)24(19)37-14)42-26-22(27(41)39-4-3-5-39)25(34-12-35-26)38-17-7-16(28(31,32)33)8-18(9-17)40-11-15(2)36-13-40;1-16-12-18-23(30)20(13-19(29)24(18)34-16)41-26-22(28(40)37-6-3-7-37)25(32-15-33-26)35-21-5-4-17(14-31-21)27(39)38-10-8-36(2)9-11-38;1-17-12-20-24(30)22(13-21(29)25(20)34-17)40-27-23(28(39)38-6-3-7-38)26(32-16-33-27)35-18-4-5-19(31-14-18)15-37-10-8-36(2)9-11-37/h6-13,37H,3-5H2,1-2H3,(H,34,35,38);4-5,12-15,34H,3,6-11H2,1-2H3,(H,31,32,33,35);4-5,12-14,16,34H,3,6-11,15H2,1-2H3,(H,32,33,35)
InChIKeyJSBTWXNBTSVVIX-UHFFFAOYSA-N
XLogP14.22
TPSA323.05 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.70
LogP ≤ 514.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

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
N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
CID 122520519
azetidin-1-yl-[4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
CID 122520545
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methanone
CID 122520546
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]methanone
CID 122520563
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 122520588
azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
CID 122520594
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone
CID 122520598
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-5-yl]methanone
CID 122520619
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
CID 122520620
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidine-5-carboxamide
CID 122520624
N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 122520677

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone (CID 159007306) is [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)c3C(=O)N3CCC3)cc(F)c2[nH]1.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)nc4)c3C(=O)N3CCC3)cc(F)c2[nH]1.Cc1cn(-c2cc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is JSBTWXNBTSVVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N7O2.C28H28F2N8O3.C28H30F2N8O2/c1-14-6-19-23(30)21(10-20(29)24(19)37-14)42-26-22(27(41)39-4-3-5-39)25(34-12-35-26)38-17-7-16(28(31,32)33)8-18(9-17)40-11-15(2)36-13-40;1-16-12-18-23(30)20(13-19(29)24(18)34-16)41-26-22(28(40)37-6-3-7-37)25(32-15-33-26)35-21-5-4-17(14-31-21)27(39)38-10-8-36(2)9-11-38;1-17-12-20-24(30)22(13-21(29)25(20)34-17)40-27-23(28(39)38-6-3-7-38)26(32-16-33-27)35-18-4-5-19(31-14-18)15-37-10-8-36(2)9-11-37/h6-13,37H,3-5H2,1-2H3,(H,34,35,38);4-5,12-15,34H,3,6-11H2,1-2H3,(H,31,32,33,35);4-5,12-14,16,34H,3,6-11,15H2,1-2H3,(H,32,33,35).
What are the key properties of [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
[6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 1694.70 g/mol, XLogP of 14.22, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(azetidine-1-carbonyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone;azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 159007306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).