N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H21F3N4O — CID 4661086

IUPACN-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N4O/c1-2-35-23-14-7-6-13-22(23)33-25-24-21(18-9-4-3-5-10-18)16-34(26(24)32-17-31-25)20-12-8-11-19(15-20)27(28,29)30/h3-17H,2H2,1H3,(H,31,32,33)
InChIKeyXAYVWKQMHXJAFQ-UHFFFAOYSA-N
MW474.49 g/mol
LogP7.25
Rot. Bonds6

About N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4661086) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4661086
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC NameN-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N4O/c1-2-35-23-14-7-6-13-22(23)33-25-24-21(18-9-4-3-5-10-18)16-34(26(24)32-17-31-25)20-12-8-11-19(15-20)27(28,29)30/h3-17H,2H2,1H3,(H,31,32,33)
InChIKeyXAYVWKQMHXJAFQ-UHFFFAOYSA-N
XLogP7.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 4661086) is N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCOc1ccccc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XAYVWKQMHXJAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c1-2-35-23-14-7-6-13-22(23)33-25-24-21(18-9-4-3-5-10-18)16-34(26(24)32-17-31-25)20-12-8-11-19(15-20)27(28,29)30/h3-17H,2H2,1H3,(H,31,32,33).
What are the key properties of N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 474.49 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4661086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).