benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate

C26H26N4O3 — CID 127048034

IUPACbenzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C26H26N4O3/c1-26(2,3)25(32)29-19-12-10-18(11-13-19)22-20-14-21(30(4)23(20)28-16-27-22)24(31)33-15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3,(H,29,32)
InChIKeyFRXKDNXBGFMYCP-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.98
Rot. Bonds5

About benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate

benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 127048034) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID127048034
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Namebenzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C26H26N4O3/c1-26(2,3)25(32)29-19-12-10-18(11-13-19)22-20-14-21(30(4)23(20)28-16-27-22)24(31)33-15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3,(H,29,32)
InChIKeyFRXKDNXBGFMYCP-UHFFFAOYSA-N
XLogP4.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate 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 benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 127048034) is benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate is Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21.
What is the InChIKey of benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FRXKDNXBGFMYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-26(2,3)25(32)29-19-12-10-18(11-13-19)22-20-14-21(30(4)23(20)28-16-27-22)24(31)33-15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3,(H,29,32).
What are the key properties of benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 127048034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).