1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C103H111F12N23O11 — CID 161423209

IUPAC1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCCC(=O)N1CCN(c2cc(Oc3ccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)[C@H](C)C1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCN(C(=O)CC(C)(C)C)C[C@H]4C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCOC[C@H]4C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@H](C)CN)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O3.C27H29F3N6O3.C24H24F3N5O3.C22H23F3N6O2/c1-19-6-7-22(14-24(19)30(31,32)33)37-28(41)36-21-8-10-23(11-9-21)42-26-15-25(34-18-35-26)39-13-12-38(17-20(39)2)27(40)16-29(3,4)5;1-4-25(37)35-11-12-36(18(3)15-35)23-14-24(32-16-31-23)39-21-9-7-19(8-10-21)33-26(38)34-20-6-5-17(2)22(13-20)27(28,29)30;1-15-3-4-18(11-20(15)24(25,26)27)31-23(33)30-17-5-7-19(8-6-17)35-22-12-21(28-14-29-22)32-9-10-34-13-16(32)2;1-13-3-4-16(9-18(13)22(23,24)25)31-21(32)30-15-5-7-17(8-6-15)33-20-10-19(27-12-28-20)29-14(2)11-26/h6-11,14-15,18,20H,12-13,16-17H2,1-5H3,(H2,36,37,41);5-10,13-14,16,18H,4,11-12,15H2,1-3H3,(H2,33,34,38);3-8,11-12,14,16H,9-10,13H2,1-2H3,(H2,30,31,33);3-10,12,14H,11,26H2,1-2H3,(H,27,28,29)(H2,30,31,32)/t20-;18-;16-;14-/m1111/s1
InChIKeyVWZWXAZTQPAUCN-FRNFUVEVSA-N
MW2075.15 g/mol
LogP22.87
Rot. Bonds24

About 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 161423209) has the molecular formula C103H111F12N23O11 and a molecular weight of 2075.15 g/mol. Its IUPAC name is 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID161423209
Molecular FormulaC103H111F12N23O11
Molecular Weight2075.15 g/mol
Exact Mass2073.86
IUPAC Name1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCCC(=O)N1CCN(c2cc(Oc3ccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)[C@H](C)C1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCN(C(=O)CC(C)(C)C)C[C@H]4C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCOC[C@H]4C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@H](C)CN)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O3.C27H29F3N6O3.C24H24F3N5O3.C22H23F3N6O2/c1-19-6-7-22(14-24(19)30(31,32)33)37-28(41)36-21-8-10-23(11-9-21)42-26-15-25(34-18-35-26)39-13-12-38(17-20(39)2)27(40)16-29(3,4)5;1-4-25(37)35-11-12-36(18(3)15-35)23-14-24(32-16-31-23)39-21-9-7-19(8-10-21)33-26(38)34-20-6-5-17(2)22(13-20)27(28,29)30;1-15-3-4-18(11-20(15)24(25,26)27)31-23(33)30-17-5-7-19(8-6-17)35-22-12-21(28-14-29-22)32-9-10-34-13-16(32)2;1-13-3-4-16(9-18(13)22(23,24)25)31-21(32)30-15-5-7-17(8-6-15)33-20-10-19(27-12-28-20)29-14(2)11-26/h6-11,14-15,18,20H,12-13,16-17H2,1-5H3,(H2,36,37,41);5-10,13-14,16,18H,4,11-12,15H2,1-3H3,(H2,33,34,38);3-8,11-12,14,16H,9-10,13H2,1-2H3,(H2,30,31,33);3-10,12,14H,11,26H2,1-2H3,(H,27,28,29)(H2,30,31,32)/t20-;18-;16-;14-/m1111/s1
InChIKeyVWZWXAZTQPAUCN-FRNFUVEVSA-N
XLogP22.87
TPSA402.18 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002075.15
LogP ≤ 522.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Ast-487
CID 11409972
N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide
CID 72551586
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
N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]acetamide
CID 141527066
N-[6-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]acetamide
CID 141527074
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-Methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527137
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-Aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 11248774
N-[4-(6-Amino-pyrimidin-4-yloxy)-phenyl]-N'-[4-(4-isopropylpiperazin-1-ylmethyl)-3-trifluoromethyl-phenyl]-urea
CID 11283951
1-[4-[6-(Methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11295713

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 161423209) is 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is CCC(=O)N1CCN(c2cc(Oc3ccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)cc3)ncn2)[C@H](C)C1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCN(C(=O)CC(C)(C)C)C[C@H]4C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCOC[C@H]4C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N[C@H](C)CN)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VWZWXAZTQPAUCN-FRNFUVEVSA-N. The full InChI is InChI=1S/C30H35F3N6O3.C27H29F3N6O3.C24H24F3N5O3.C22H23F3N6O2/c1-19-6-7-22(14-24(19)30(31,32)33)37-28(41)36-21-8-10-23(11-9-21)42-26-15-25(34-18-35-26)39-13-12-38(17-20(39)2)27(40)16-29(3,4)5;1-4-25(37)35-11-12-36(18(3)15-35)23-14-24(32-16-31-23)39-21-9-7-19(8-10-21)33-26(38)34-20-6-5-17(2)22(13-20)27(28,29)30;1-15-3-4-18(11-20(15)24(25,26)27)31-23(33)30-17-5-7-19(8-6-17)35-22-12-21(28-14-29-22)32-9-10-34-13-16(32)2;1-13-3-4-16(9-18(13)22(23,24)25)31-21(32)30-15-5-7-17(8-6-15)33-20-10-19(27-12-28-20)29-14(2)11-26/h6-11,14-15,18,20H,12-13,16-17H2,1-5H3,(H2,36,37,41);5-10,13-14,16,18H,4,11-12,15H2,1-3H3,(H2,33,34,38);3-8,11-12,14,16H,9-10,13H2,1-2H3,(H2,30,31,33);3-10,12,14H,11,26H2,1-2H3,(H,27,28,29)(H2,30,31,32)/t20-;18-;16-;14-/m1111/s1.
What are the key properties of 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 2075.15 g/mol, XLogP of 22.87, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[(2R)-1-aminopropan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-4-(3,3-dimethylbutanoyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[(2R)-2-methyl-4-propanoylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 161423209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).