2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C28H24N4O2S — CID 154957120

IUPAC2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2csc3c(NCc4ccc(-c5ccccc5)cc4)ncnc23)cc1)C(=O)O
InChIInChI=1S/C28H24N4O2S/c29-24(28(33)34)14-18-6-12-22(13-7-18)23-16-35-26-25(23)31-17-32-27(26)30-15-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-13,16-17,24H,14-15,29H2,(H,33,34)(H,30,31,32)
InChIKeyWCRVUNAMRLCWCH-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.59
Rot. Bonds8

About 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 154957120) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID154957120
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2csc3c(NCc4ccc(-c5ccccc5)cc4)ncnc23)cc1)C(=O)O
InChIInChI=1S/C28H24N4O2S/c29-24(28(33)34)14-18-6-12-22(13-7-18)23-16-35-26-25(23)31-17-32-27(26)30-15-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-13,16-17,24H,14-15,29H2,(H,33,34)(H,30,31,32)
InChIKeyWCRVUNAMRLCWCH-UHFFFAOYSA-N
XLogP5.59
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic 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 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 154957120) is 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is NC(Cc1ccc(-c2csc3c(NCc4ccc(-c5ccccc5)cc4)ncnc23)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is WCRVUNAMRLCWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c29-24(28(33)34)14-18-6-12-22(13-7-18)23-16-35-26-25(23)31-17-32-27(26)30-15-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-13,16-17,24H,14-15,29H2,(H,33,34)(H,30,31,32).
What are the key properties of 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 480.59 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 154957120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).