N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C156H150F18N30O7 — CID 158978307

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=Cc2c(ccc(Oc3ncnc(Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)cc4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3F)c2F)C1.CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5c(c4F)C=C(C)C5)c3F)cc2)CC1
InChIInChI=1S/C27H26F5N5O.C27H29F2N5O.C26H25F2N5O2.C26H27F2N5O.C25H18F5N5O.C25H25F2N5O/c1-16-11-17-4-6-22(23(28)20(17)12-16)38-26-24(29)25(33-15-34-26)35-19-5-3-18(21(13-19)27(30,31)32)14-37-9-7-36(2)8-10-37;1-3-33-10-12-34(13-11-33)16-19-4-7-21(8-5-19)32-26-25(29)27(31-17-30-26)35-23-9-6-20-14-18(2)15-22(20)24(23)28;1-16-13-18-5-8-21(22(27)20(18)14-16)35-25-23(28)24(29-15-30-25)31-19-6-3-17(4-7-19)26(34)33-11-9-32(2)10-12-33;1-17-13-19-5-8-22(23(27)21(19)14-17)34-26-24(28)25(29-16-30-26)31-20-6-3-18(4-7-20)15-33-11-9-32(2)10-12-33;1-13-5-15-3-4-20(21(26)19(15)6-13)36-24-22(27)23(31-11-32-24)34-17-7-16(25(28,29)30)8-18(9-17)35-10-14(2)33-12-35;1-16-12-18-4-7-21(22(26)20(18)13-16)33-25-23(27)24(29-15-30-25)31-19-5-2-17(3-6-19)14-32-10-8-28-9-11-32/h3-6,12-13,15H,7-11,14H2,1-2H3,(H,33,34,35);4-9,15,17H,3,10-14,16H2,1-2H3,(H,30,31,32);3-8,14-15H,9-13H2,1-2H3,(H,29,30,31);3-8,14,16H,9-13,15H2,1-2H3,(H,29,30,31);3-4,6-12H,5H2,1-2H3,(H,31,32,34);2-7,13,15,28H,8-12,14H2,1H3,(H,29,30,31)
InChIKeyJORBZDNGVCKYRI-UHFFFAOYSA-N
MW2899.08 g/mol
LogP32.46
Rot. Bonds35

About N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 158978307) has the molecular formula C156H150F18N30O7 and a molecular weight of 2899.08 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID158978307
Molecular FormulaC156H150F18N30O7
Molecular Weight2899.08 g/mol
Exact Mass2897.20
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=Cc2c(ccc(Oc3ncnc(Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)cc4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3F)c2F)C1.CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5c(c4F)C=C(C)C5)c3F)cc2)CC1
InChIInChI=1S/C27H26F5N5O.C27H29F2N5O.C26H25F2N5O2.C26H27F2N5O.C25H18F5N5O.C25H25F2N5O/c1-16-11-17-4-6-22(23(28)20(17)12-16)38-26-24(29)25(33-15-34-26)35-19-5-3-18(21(13-19)27(30,31)32)14-37-9-7-36(2)8-10-37;1-3-33-10-12-34(13-11-33)16-19-4-7-21(8-5-19)32-26-25(29)27(31-17-30-26)35-23-9-6-20-14-18(2)15-22(20)24(23)28;1-16-13-18-5-8-21(22(27)20(18)14-16)35-25-23(28)24(29-15-30-25)31-19-6-3-17(4-7-19)26(34)33-11-9-32(2)10-12-33;1-17-13-19-5-8-22(23(27)21(19)14-17)34-26-24(28)25(29-16-30-26)31-20-6-3-18(4-7-20)15-33-11-9-32(2)10-12-33;1-13-5-15-3-4-20(21(26)19(15)6-13)36-24-22(27)23(31-11-32-24)34-17-7-16(25(28,29)30)8-18(9-17)35-10-14(2)33-12-35;1-16-12-18-4-7-21(22(26)20(18)13-16)33-25-23(27)24(29-15-30-25)31-19-5-2-17(3-6-19)14-32-10-8-28-9-11-32/h3-6,12-13,15H,7-11,14H2,1-2H3,(H,33,34,35);4-9,15,17H,3,10-14,16H2,1-2H3,(H,30,31,32);3-8,14-15H,9-13H2,1-2H3,(H,29,30,31);3-8,14,16H,9-13,15H2,1-2H3,(H,29,30,31);3-4,6-12H,5H2,1-2H3,(H,31,32,34);2-7,13,15,28H,8-12,14H2,1H3,(H,29,30,31)
InChIKeyJORBZDNGVCKYRI-UHFFFAOYSA-N
XLogP32.46
TPSA358.32 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002899.08
LogP ≤ 532.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

6-(2-acetamidopyridin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 25156466
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[2-(pyridin-2-ylamino)pyridin-4-yl]oxynaphthalene-1-carboxamide
CID 25156740
6-[[6-(Acetylamino)-pyrimidin-4-yl]oxy]-naphthalene-1-carboxylic acid [3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-amide
CID 25157311
(2S)-N-[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyridin-2-yl]pyrrolidine-2-carboxamide
CID 25157602
tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 25157603
6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 25157906
6-(2-aminopyridin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 25158205
6-[2-(2,2-dimethylpropanoylamino)pyridin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 59314439
6-[2-(dimethylcarbamoylamino)pyridin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 59314443
Tert-butyl 2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68590472
4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
CID 134551005
N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
CID 134551064

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 158978307) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CC1=Cc2c(ccc(Oc3ncnc(Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)cc4)c3F)c2F)C1.CC1=Cc2c(ccc(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3F)c2F)C1.CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5c(c4F)C=C(C)C5)c3F)cc2)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JORBZDNGVCKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N5O.C27H29F2N5O.C26H25F2N5O2.C26H27F2N5O.C25H18F5N5O.C25H25F2N5O/c1-16-11-17-4-6-22(23(28)20(17)12-16)38-26-24(29)25(33-15-34-26)35-19-5-3-18(21(13-19)27(30,31)32)14-37-9-7-36(2)8-10-37;1-3-33-10-12-34(13-11-33)16-19-4-7-21(8-5-19)32-26-25(29)27(31-17-30-26)35-23-9-6-20-14-18(2)15-22(20)24(23)28;1-16-13-18-5-8-21(22(27)20(18)14-16)35-25-23(28)24(29-15-30-25)31-19-6-3-17(4-7-19)26(34)33-11-9-32(2)10-12-33;1-17-13-19-5-8-22(23(27)21(19)14-17)34-26-24(28)25(29-16-30-26)31-20-6-3-18(4-7-20)15-33-11-9-32(2)10-12-33;1-13-5-15-3-4-20(21(26)19(15)6-13)36-24-22(27)23(31-11-32-24)34-17-7-16(25(28,29)30)8-18(9-17)35-10-14(2)33-12-35;1-16-12-18-4-7-21(22(26)20(18)13-16)33-25-23(27)24(29-15-30-25)31-19-5-2-17(3-6-19)14-32-10-8-28-9-11-32/h3-6,12-13,15H,7-11,14H2,1-2H3,(H,33,34,35);4-9,15,17H,3,10-14,16H2,1-2H3,(H,30,31,32);3-8,14-15H,9-13H2,1-2H3,(H,29,30,31);3-8,14,16H,9-13,15H2,1-2H3,(H,29,30,31);3-4,6-12H,5H2,1-2H3,(H,31,32,34);2-7,13,15,28H,8-12,14H2,1H3,(H,29,30,31).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 2899.08 g/mol, XLogP of 32.46, 35 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4-amine;[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 158978307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).