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

C29H26F4N6O4 — CID 122456514

IUPAC2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)cc1C(=O)OCCO
InChIInChI=1S/C29H26F4N6O4/c1-17-3-4-21(16-24(17)26(41)43-12-11-40)35-27-34-10-9-25(38-27)39(2)23-7-5-20(6-8-23)36-28(42)37-22-14-18(29(31,32)33)13-19(30)15-22/h3-10,13-16,40H,11-12H2,1-2H3,(H,34,35,38)(H2,36,37,42)
InChIKeyBKSZKAUYCLVAOO-UHFFFAOYSA-N
MW598.56 g/mol
LogP6.25
Rot. Bonds9

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

2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate (PubChem CID 122456514) 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]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate
PubChem CID122456514
Molecular FormulaC29H26F4N6O4
Molecular Weight598.56 g/mol
Exact Mass598.20
IUPAC Name2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)cc1C(=O)OCCO
InChIInChI=1S/C29H26F4N6O4/c1-17-3-4-21(16-24(17)26(41)43-12-11-40)35-27-34-10-9-25(38-27)39(2)23-7-5-20(6-8-23)36-28(42)37-22-14-18(29(31,32)33)13-19(30)15-22/h3-10,13-16,40H,11-12H2,1-2H3,(H,34,35,38)(H2,36,37,42)
InChIKeyBKSZKAUYCLVAOO-UHFFFAOYSA-N
XLogP6.25
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Bptf-IN-1
CID 155812015
Benzyl 4-(4-((2-(4-(ethoxycarbonyl)phenyl)pyrimidin-4-yl)amino)phenyl)piperazine-1-carboxylate
CID 129245160
Methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
CID 11706043
Ethyl 4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(trifluoromethyl)benzoate
CID 17831949
N2,N4-bis(3-ethoxycarbonylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060542
N2,N4-bis(3-methoxycarbonylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060860
Methyl 3-amino-5-[[2-(3-amino-5-methoxycarbonylanilino)-5-fluoropyrimidin-4-yl]amino]benzoate
CID 22060912
{4-(Dimethylamino)-2-[4-({[(4-fluoro-benzyl)oxy]carbonyl}amino)benzyl]pyrimidin-5-yl}acetic acid
CID 46908750

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate?
The IUPAC name of 2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate (CID 122456514) is 2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate.
What is the SMILES notation for 2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate?
The canonical SMILES for 2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate is Cc1ccc(Nc2nccc(N(C)c3ccc(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]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate?
The InChIKey is BKSZKAUYCLVAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O4/c1-17-3-4-21(16-24(17)26(41)43-12-11-40)35-27-34-10-9-25(38-27)39(2)23-7-5-20(6-8-23)36-28(42)37-22-14-18(29(31,32)33)13-19(30)15-22/h3-10,13-16,40H,11-12H2,1-2H3,(H,34,35,38)(H2,36,37,42).
What are the key properties of 2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate?
2-hydroxyethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate has a molecular weight of 598.56 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 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]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate is sourced from PubChem (CID 122456514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).