methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate

C16H13F3N4O2 — CID 110431226

IUPACmethyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C(F)(F)F)nc3[nH]c(C)cc23)cc1
InChIInChI=1S/C16H13F3N4O2/c1-8-7-11-12(20-8)22-15(16(17,18)19)23-13(11)21-10-5-3-9(4-6-10)14(24)25-2/h3-7H,1-2H3,(H2,20,21,22,23)
InChIKeyAGGVCMJVKVVOAH-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.82
Rot. Bonds3

About methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 110431226) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID110431226
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Namemethyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C(F)(F)F)nc3[nH]c(C)cc23)cc1
InChIInChI=1S/C16H13F3N4O2/c1-8-7-11-12(20-8)22-15(16(17,18)19)23-13(11)21-10-5-3-9(4-6-10)14(24)25-2/h3-7H,1-2H3,(H2,20,21,22,23)
InChIKeyAGGVCMJVKVVOAH-UHFFFAOYSA-N
XLogP3.82
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
CID 110430753
4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430519
propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430937
3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
CID 110431058
2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430726
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 110430716
methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 35475308
5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 110430697
4-methylsulfanyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 110431200
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 110431226) is methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C(F)(F)F)nc3[nH]c(C)cc23)cc1.
What is the InChIKey of methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is AGGVCMJVKVVOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-8-7-11-12(20-8)22-15(16(17,18)19)23-13(11)21-10-5-3-9(4-6-10)14(24)25-2/h3-7H,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 350.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 110431226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).