1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone

C26H27N7O4 — CID 11352575

IUPAC1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H27N7O4/c1-35-20-9-8-17(14-21(20)36-2)19-15-28-24-23(29-19)25(31-26(27)30-24)33-12-10-32(11-13-33)22(34)16-37-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16H2,1-2H3,(H2,27,28,30,31)
InChIKeyBLQYCXYWEQNMOA-UHFFFAOYSA-N
MW501.55 g/mol
LogP2.41
Rot. Bonds7

About 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 11352575) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID11352575
Molecular FormulaC26H27N7O4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H27N7O4/c1-35-20-9-8-17(14-21(20)36-2)19-15-28-24-23(29-19)25(31-26(27)30-24)33-12-10-32(11-13-33)22(34)16-37-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16H2,1-2H3,(H2,27,28,30,31)
InChIKeyBLQYCXYWEQNMOA-UHFFFAOYSA-N
XLogP2.41
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone 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 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone (CID 11352575) is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is BLQYCXYWEQNMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4/c1-35-20-9-8-17(14-21(20)36-2)19-15-28-24-23(29-19)25(31-26(27)30-24)33-12-10-32(11-13-33)22(34)16-37-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16H2,1-2H3,(H2,27,28,30,31).
What are the key properties of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 501.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 11352575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).