1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate

C139H163F15N34O17 — CID 158001611

IUPAC1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NCCN)ncn4)cc3)cc2C(F)(F)F)CC1.CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NCCN)ncn4)cc3)cc2C(F)(F)F)CC1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4CO)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@H](C)CNC(=O)OC(C)(C)C)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O4.C29H33F3N6O5.C27H33F3N8O2.C27H31F3N6O4.C26H31F3N8O2/c1-6-22-17-38(28(41)43-29(3,4)5)13-14-39(22)25-16-26(35-18-34-25)42-23-11-9-20(10-12-23)36-27(40)37-21-8-7-19(2)24(15-21)30(31,32)33;1-18-5-6-20(13-23(18)29(30,31)32)36-26(40)35-19-7-9-22(10-8-19)42-25-14-24(33-17-34-25)38-12-11-37(15-21(38)16-39)27(41)43-28(2,3)4;1-2-37-11-13-38(14-12-37)17-19-3-4-21(15-23(19)27(28,29)30)36-26(39)35-20-5-7-22(8-6-20)40-25-16-24(32-10-9-31)33-18-34-25;1-16-6-7-19(12-21(16)27(28,29)30)36-24(37)35-18-8-10-20(11-9-18)39-23-13-22(32-15-33-23)34-17(2)14-31-25(38)40-26(3,4)5;1-36-10-12-37(13-11-36)16-18-2-3-20(14-22(18)26(27,28)29)35-25(38)34-19-4-6-21(7-5-19)39-24-15-23(31-9-8-30)32-17-33-24/h7-12,15-16,18,22H,6,13-14,17H2,1-5H3,(H2,36,37,40);5-10,13-14,17,21,39H,11-12,15-16H2,1-4H3,(H2,35,36,40);3-8,15-16,18H,2,9-14,17,31H2,1H3,(H,32,33,34)(H2,35,36,39);6-13,15,17H,14H2,1-5H3,(H,31,38)(H,32,33,34)(H2,35,36,37);2-7,14-15,17H,8-13,16,30H2,1H3,(H,31,32,33)(H2,34,35,38)/t22-;21-;;17-;/m10.1./s1
InChIKeyFDUMLKQKMOBIJZ-VHWFMURBSA-N
MW2867.02 g/mol
LogP27.79
Rot. Bonds39

About 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate

1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate (PubChem CID 158001611) has the molecular formula C139H163F15N34O17 and a molecular weight of 2867.02 g/mol. Its IUPAC name is 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Name1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate
PubChem CID158001611
Molecular FormulaC139H163F15N34O17
Molecular Weight2867.02 g/mol
Exact Mass2865.27
IUPAC Name1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NCCN)ncn4)cc3)cc2C(F)(F)F)CC1.CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NCCN)ncn4)cc3)cc2C(F)(F)F)CC1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4CO)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@H](C)CNC(=O)OC(C)(C)C)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O4.C29H33F3N6O5.C27H33F3N8O2.C27H31F3N6O4.C26H31F3N8O2/c1-6-22-17-38(28(41)43-29(3,4)5)13-14-39(22)25-16-26(35-18-34-25)42-23-11-9-20(10-12-23)36-27(40)37-21-8-7-19(2)24(15-21)30(31,32)33;1-18-5-6-20(13-23(18)29(30,31)32)36-26(40)35-19-7-9-22(10-8-19)42-25-14-24(33-17-34-25)38-12-11-37(15-21(38)16-39)27(41)43-28(2,3)4;1-2-37-11-13-38(14-12-37)17-19-3-4-21(15-23(19)27(28,29)30)36-26(39)35-20-5-7-22(8-6-20)40-25-16-24(32-10-9-31)33-18-34-25;1-16-6-7-19(12-21(16)27(28,29)30)36-24(37)35-18-8-10-20(11-9-18)39-23-13-22(32-15-33-23)34-17(2)14-31-25(38)40-26(3,4)5;1-36-10-12-37(13-11-36)16-18-2-3-20(14-22(18)26(27,28)29)35-25(38)34-19-4-6-21(7-5-19)39-24-15-23(31-9-8-30)32-17-33-24/h7-12,15-16,18,22H,6,13-14,17H2,1-5H3,(H2,36,37,40);5-10,13-14,17,21,39H,11-12,15-16H2,1-4H3,(H2,35,36,40);3-8,15-16,18H,2,9-14,17,31H2,1H3,(H,32,33,34)(H2,35,36,39);6-13,15,17H,14H2,1-5H3,(H,31,38)(H,32,33,34)(H2,35,36,37);2-7,14-15,17H,8-13,16,30H2,1H3,(H,31,32,33)(H2,34,35,38)/t22-;21-;;17-;/m10.1./s1
InChIKeyFDUMLKQKMOBIJZ-VHWFMURBSA-N
XLogP27.79
TPSA605.91 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds39
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002867.02
LogP ≤ 527.79
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate with MolForge

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Related Compounds

1-[4-[6-[(3R)-3-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527009
1-[4-[6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527038
1-[4-[6-(2-Hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527048
1-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527099
1-[4-[6-[2-Hydroxyethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527120
1-(4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea hydrochloride
CID 146528537
1-[4-[6-(Methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11295713
Benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 11444952
methyl N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]carbamate
CID 59864174
1-[4-[6-(Methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87750088
[4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate
CID 87750089
1-[4-[6-(Methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87750392

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate?
The IUPAC name of 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate (CID 158001611) is 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate.
What is the SMILES notation for 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate?
The canonical SMILES for 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NCCN)ncn4)cc3)cc2C(F)(F)F)CC1.CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NCCN)ncn4)cc3)cc2C(F)(F)F)CC1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4CO)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@H](C)CNC(=O)OC(C)(C)C)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate?
The InChIKey is FDUMLKQKMOBIJZ-VHWFMURBSA-N. The full InChI is InChI=1S/C30H35F3N6O4.C29H33F3N6O5.C27H33F3N8O2.C27H31F3N6O4.C26H31F3N8O2/c1-6-22-17-38(28(41)43-29(3,4)5)13-14-39(22)25-16-26(35-18-34-25)42-23-11-9-20(10-12-23)36-27(40)37-21-8-7-19(2)24(15-21)30(31,32)33;1-18-5-6-20(13-23(18)29(30,31)32)36-26(40)35-19-7-9-22(10-8-19)42-25-14-24(33-17-34-25)38-12-11-37(15-21(38)16-39)27(41)43-28(2,3)4;1-2-37-11-13-38(14-12-37)17-19-3-4-21(15-23(19)27(28,29)30)36-26(39)35-20-5-7-22(8-6-20)40-25-16-24(32-10-9-31)33-18-34-25;1-16-6-7-19(12-21(16)27(28,29)30)36-24(37)35-18-8-10-20(11-9-18)39-23-13-22(32-15-33-23)34-17(2)14-31-25(38)40-26(3,4)5;1-36-10-12-37(13-11-36)16-18-2-3-20(14-22(18)26(27,28)29)35-25(38)34-19-4-6-21(7-5-19)39-24-15-23(31-9-8-30)32-17-33-24/h7-12,15-16,18,22H,6,13-14,17H2,1-5H3,(H2,36,37,40);5-10,13-14,17,21,39H,11-12,15-16H2,1-4H3,(H2,35,36,40);3-8,15-16,18H,2,9-14,17,31H2,1H3,(H,32,33,34)(H2,35,36,39);6-13,15,17H,14H2,1-5H3,(H,31,38)(H,32,33,34)(H2,35,36,37);2-7,14-15,17H,8-13,16,30H2,1H3,(H,31,32,33)(H2,34,35,38)/t22-;21-;;17-;/m10.1./s1.
What are the key properties of 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate?
1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate has a molecular weight of 2867.02 g/mol, XLogP of 27.79, 39 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl (3R)-3-ethyl-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl N-[(2R)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 158001611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).