methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid

C22H24F3N5O4 — CID 167940994

IUPACmethyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc2c(N3CCN(CCc4ccccc4)CC3)ncnc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2.C2HF3O2/c1-27-20(26)17-13-16-18(23-17)21-14-22-19(16)25-11-9-24(10-12-25)8-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14H,7-12H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyCHHRYRRKWJEUIO-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.74
Rot. Bonds5

About methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167940994) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167940994
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Namemethyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc2c(N3CCN(CCc4ccccc4)CC3)ncnc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2.C2HF3O2/c1-27-20(26)17-13-16-18(23-17)21-14-22-19(16)25-11-9-24(10-12-25)8-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14H,7-12H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyCHHRYRRKWJEUIO-UHFFFAOYSA-N
XLogP2.74
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid (CID 167940994) is methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc2c(N3CCN(CCc4ccccc4)CC3)ncnc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is CHHRYRRKWJEUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C2HF3O2/c1-27-20(26)17-13-16-18(23-17)21-14-22-19(16)25-11-9-24(10-12-25)8-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14H,7-12H2,1H3,(H,21,22,23);(H,6,7).
What are the key properties of methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 479.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167940994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).