7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C15H11F3N4O2 — CID 142705520

IUPAC7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCn1c(C=O)cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C15H11F3N4O2/c1-22-10(7-23)6-12-13(19-8-20-14(12)22)21-9-2-4-11(5-3-9)24-15(16,17)18/h2-8H,1H3,(H,19,20,21)
InChIKeyUFDLLSXBKISSOK-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.42
Rot. Bonds4

About 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 142705520) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID142705520
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCn1c(C=O)cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C15H11F3N4O2/c1-22-10(7-23)6-12-13(19-8-20-14(12)22)21-9-2-4-11(5-3-9)24-15(16,17)18/h2-8H,1H3,(H,19,20,21)
InChIKeyUFDLLSXBKISSOK-UHFFFAOYSA-N
XLogP3.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7659052
4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
CID 126745164
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 15955022
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
CID 42633495
3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
CID 142482647
1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 126745108
5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66342350
4-N-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19144115
4-N,4-N-dimethyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19137031
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
4-N-(2-methoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19148195

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 142705520) is 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is Cn1c(C=O)cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is UFDLLSXBKISSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-22-10(7-23)6-12-13(19-8-20-14(12)22)21-9-2-4-11(5-3-9)24-15(16,17)18/h2-8H,1H3,(H,19,20,21).
What are the key properties of 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 336.27 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 142705520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).