1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea

C32H34F3N7O2 — CID 58396171

IUPAC1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)cc2C)n1
InChIInChI=1S/C32H34F3N7O2/c1-5-29-36-15-12-25(39-29)24-7-6-14-37-30(24)44-28-11-9-22(17-20(28)2)38-31(43)40-26-18-21(32(33,34)35)8-10-27(26)42(4)23-13-16-41(3)19-23/h6-12,14-15,17-18,23H,5,13,16,19H2,1-4H3,(H2,38,40,43)/t23-/m0/s1
InChIKeyPREGCVCGDUVZAT-QHCPKHFHSA-N
MW605.67 g/mol
LogP7.00
Rot. Bonds8

About 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea (PubChem CID 58396171) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
PubChem CID58396171
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)cc2C)n1
InChIInChI=1S/C32H34F3N7O2/c1-5-29-36-15-12-25(39-29)24-7-6-14-37-30(24)44-28-11-9-22(17-20(28)2)38-31(43)40-26-18-21(32(33,34)35)8-10-27(26)42(4)23-13-16-41(3)19-23/h6-12,14-15,17-18,23H,5,13,16,19H2,1-4H3,(H2,38,40,43)/t23-/m0/s1
InChIKeyPREGCVCGDUVZAT-QHCPKHFHSA-N
XLogP7.00
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Ast-487
CID 11409972
1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 155195529
1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
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 58
CID 16108997
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
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 56
CID 23646934
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 11476663

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea (CID 58396171) is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)cc2C)n1.
What is the InChIKey of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is PREGCVCGDUVZAT-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-5-29-36-15-12-25(39-29)24-7-6-14-37-30(24)44-28-11-9-22(17-20(28)2)38-31(43)40-26-18-21(32(33,34)35)8-10-27(26)42(4)23-13-16-41(3)19-23/h6-12,14-15,17-18,23H,5,13,16,19H2,1-4H3,(H2,38,40,43)/t23-/m0/s1.
What are the key properties of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 605.67 g/mol, XLogP of 7.00, 8 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-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58396171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).