2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate

C29H26F4N6O4 — CID 122456513

IUPAC2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate
SMILESCc1ccc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)cc1C(=O)OCCO
InChIInChI=1S/C29H26F4N6O4/c1-17-2-5-22(15-24(17)26(41)43-11-10-40)36-27-34-9-8-25(39-27)35-16-18-3-6-21(7-4-18)37-28(42)38-23-13-19(29(31,32)33)12-20(30)14-23/h2-9,12-15,40H,10-11,16H2,1H3,(H2,37,38,42)(H2,34,35,36,39)
InChIKeyJBZMDBIIZAMTRD-UHFFFAOYSA-N
MW598.56 g/mol
LogP6.09
Rot. Bonds10

About 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate

2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate (PubChem CID 122456513) has the molecular formula C29H26F4N6O4 and a molecular weight of 598.56 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate
PubChem CID122456513
Molecular FormulaC29H26F4N6O4
Molecular Weight598.56 g/mol
Exact Mass598.20
IUPAC Name2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate
SMILESCc1ccc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)cc1C(=O)OCCO
InChIInChI=1S/C29H26F4N6O4/c1-17-2-5-22(15-24(17)26(41)43-11-10-40)36-27-34-9-8-25(39-27)35-16-18-3-6-21(7-4-18)37-28(42)38-23-13-19(29(31,32)33)12-20(30)14-23/h2-9,12-15,40H,10-11,16H2,1H3,(H2,37,38,42)(H2,34,35,36,39)
InChIKeyJBZMDBIIZAMTRD-UHFFFAOYSA-N
XLogP6.09
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate with MolForge

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Related Compounds

Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
Methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 44525964
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
benzyl N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]carbamate
CID 168288805
Methyl 3-[2-(4-fluorophenyl)-4-(pyridin-4-YL)pyrimidine-5-amido]benzoate
CID 53143698
Bptf-IN-1
CID 155812015
Ethyl 3-[[2-(4-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353046
Ethyl 3-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90358082
3-[[4-[3-(Trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 124081221
Ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 129010753
5-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 172441177
Methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
CID 11706043

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate?
The IUPAC name of 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate (CID 122456513) is 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate.
What is the SMILES notation for 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate?
The canonical SMILES for 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate is Cc1ccc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)cc1C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate?
The InChIKey is JBZMDBIIZAMTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O4/c1-17-2-5-22(15-24(17)26(41)43-11-10-40)36-27-34-9-8-25(39-27)35-16-18-3-6-21(7-4-18)37-28(42)38-23-13-19(29(31,32)33)12-20(30)14-23/h2-9,12-15,40H,10-11,16H2,1H3,(H2,37,38,42)(H2,34,35,36,39).
What are the key properties of 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate?
2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate has a molecular weight of 598.56 g/mol, XLogP of 6.09, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-2-methylbenzoate is sourced from PubChem (CID 122456513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).