1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C90H92F12N22O12 — CID 160738508

IUPAC1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H32F3N7O3.3C21H20F3N5O3/c1-36-10-12-37(13-11-36)17-19-3-4-21(15-23(19)27(28,29)30)35-26(38)34-20-5-7-22(8-6-20)40-25-16-24(32-18-33-25)31-9-14-39-2;1-31-11-10-25-18-12-19(27-13-26-18)32-17-8-6-16(7-9-17)29-20(30)28-15-4-2-14(3-5-15)21(22,23)24;1-31-10-9-25-18-12-19(27-13-26-18)32-17-7-5-15(6-8-17)28-20(30)29-16-4-2-3-14(11-16)21(22,23)24;1-31-11-10-25-18-12-19(27-13-26-18)32-15-8-6-14(7-9-15)28-20(30)29-17-5-3-2-4-16(17)21(22,23)24/h3-8,15-16,18H,9-14,17H2,1-2H3,(H,31,32,33)(H2,34,35,38);2-9,12-13H,10-11H2,1H3,(H,25,26,27)(H2,28,29,30);2-8,11-13H,9-10H2,1H3,(H,25,26,27)(H2,28,29,30);2-9,12-13H,10-11H2,1H3,(H,25,26,27)(H2,28,29,30)
InChIKeyRVGLAIIUQRFTTG-UHFFFAOYSA-N
MW1901.84 g/mol
LogP19.71
Rot. Bonds34

About 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 160738508) has the molecular formula C90H92F12N22O12 and a molecular weight of 1901.84 g/mol. Its IUPAC name is 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID160738508
Molecular FormulaC90H92F12N22O12
Molecular Weight1901.84 g/mol
Exact Mass1900.71
IUPAC Name1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H32F3N7O3.3C21H20F3N5O3/c1-36-10-12-37(13-11-36)17-19-3-4-21(15-23(19)27(28,29)30)35-26(38)34-20-5-7-22(8-6-20)40-25-16-24(32-18-33-25)31-9-14-39-2;1-31-11-10-25-18-12-19(27-13-26-18)32-17-8-6-16(7-9-17)29-20(30)28-15-4-2-14(3-5-15)21(22,23)24;1-31-10-9-25-18-12-19(27-13-26-18)32-17-7-5-15(6-8-17)28-20(30)29-16-4-2-3-14(11-16)21(22,23)24;1-31-11-10-25-18-12-19(27-13-26-18)32-15-8-6-14(7-9-15)28-20(30)29-17-5-3-2-4-16(17)21(22,23)24/h3-8,15-16,18H,9-14,17H2,1-2H3,(H,31,32,33)(H2,34,35,38);2-9,12-13H,10-11H2,1H3,(H,25,26,27)(H2,28,29,30);2-8,11-13H,9-10H2,1H3,(H,25,26,27)(H2,28,29,30);2-9,12-13H,10-11H2,1H3,(H,25,26,27)(H2,28,29,30)
InChIKeyRVGLAIIUQRFTTG-UHFFFAOYSA-N
XLogP19.71
TPSA396.08 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001901.84
LogP ≤ 519.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Ast-487
CID 11409972
1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
1-[4-[6-(2-Aminoethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141526992
1-[4-[6-[(3R)-3-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527009
1-[4-[6-[2-(Dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527034
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
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-[Methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527083
1-[4-[6-(Benzylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527089
1-[4-[6-[(4-Methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527096

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 160738508) is 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is COCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1.
What is the InChIKey of 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RVGLAIIUQRFTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3.3C21H20F3N5O3/c1-36-10-12-37(13-11-36)17-19-3-4-21(15-23(19)27(28,29)30)35-26(38)34-20-5-7-22(8-6-20)40-25-16-24(32-18-33-25)31-9-14-39-2;1-31-11-10-25-18-12-19(27-13-26-18)32-17-8-6-16(7-9-17)29-20(30)28-15-4-2-14(3-5-15)21(22,23)24;1-31-10-9-25-18-12-19(27-13-26-18)32-17-7-5-15(6-8-17)28-20(30)29-16-4-2-3-14(11-16)21(22,23)24;1-31-11-10-25-18-12-19(27-13-26-18)32-15-8-6-14(7-9-15)28-20(30)29-17-5-3-2-4-16(17)21(22,23)24/h3-8,15-16,18H,9-14,17H2,1-2H3,(H,31,32,33)(H2,34,35,38);2-9,12-13H,10-11H2,1H3,(H,25,26,27)(H2,28,29,30);2-8,11-13H,9-10H2,1H3,(H,25,26,27)(H2,28,29,30);2-9,12-13H,10-11H2,1H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 1901.84 g/mol, XLogP of 19.71, 34 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 160738508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).