1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea

C31H32F3N7O2 — CID 58396187

IUPAC1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)cc2C)n1
InChIInChI=1S/C31H32F3N7O2/c1-4-28-35-13-11-24(38-28)23-6-5-12-36-29(23)43-27-10-8-22(18-20(27)2)37-30(42)39-25-19-21(31(32,33)34)7-9-26(25)41-16-14-40(3)15-17-41/h5-13,18-19H,4,14-17H2,1-3H3,(H2,37,39,42)
InChIKeyYWYYAADRQBYEON-UHFFFAOYSA-N
MW591.64 g/mol
LogP6.62
Rot. Bonds7

About 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 58396187) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID58396187
Molecular FormulaC31H32F3N7O2
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)cc2C)n1
InChIInChI=1S/C31H32F3N7O2/c1-4-28-35-13-11-24(38-28)23-6-5-12-36-29(23)43-27-10-8-22(18-20(27)2)37-30(42)39-25-19-21(31(32,33)34)7-9-26(25)41-16-14-40(3)15-17-41/h5-13,18-19H,4,14-17H2,1-3H3,(H2,37,39,42)
InChIKeyYWYYAADRQBYEON-UHFFFAOYSA-N
XLogP6.62
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ast-487
CID 11409972
1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 155195529
N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CID 90331177
1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108999

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 58396187) is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)cc2C)n1.
What is the InChIKey of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is YWYYAADRQBYEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-4-28-35-13-11-24(38-28)23-6-5-12-36-29(23)43-27-10-8-22(18-20(27)2)37-30(42)39-25-19-21(31(32,33)34)7-9-26(25)41-16-14-40(3)15-17-41/h5-13,18-19H,4,14-17H2,1-3H3,(H2,37,39,42).
What are the key properties of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 591.64 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58396187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).