4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid

C21H18N4O2S — CID 23289424

IUPAC4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCc1csc2nc(-c3ccc(C(=O)O)cc3)nc(NCc3cccc(N)c3)c12
InChIInChI=1S/C21H18N4O2S/c1-12-11-28-20-17(12)19(23-10-13-3-2-4-16(22)9-13)24-18(25-20)14-5-7-15(8-6-14)21(26)27/h2-9,11H,10,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyQWUNUBNTEWCGHK-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.56
Rot. Bonds5

About 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid

4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid (PubChem CID 23289424) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid
PubChem CID23289424
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCc1csc2nc(-c3ccc(C(=O)O)cc3)nc(NCc3cccc(N)c3)c12
InChIInChI=1S/C21H18N4O2S/c1-12-11-28-20-17(12)19(23-10-13-3-2-4-16(22)9-13)24-18(25-20)14-5-7-15(8-6-14)21(26)27/h2-9,11H,10,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyQWUNUBNTEWCGHK-UHFFFAOYSA-N
XLogP4.56
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid (CID 23289424) is 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid is Cc1csc2nc(-c3ccc(C(=O)O)cc3)nc(NCc3cccc(N)c3)c12.
What is the InChIKey of 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The InChIKey is QWUNUBNTEWCGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-12-11-28-20-17(12)19(23-10-13-3-2-4-16(22)9-13)24-18(25-20)14-5-7-15(8-6-14)21(26)27/h2-9,11H,10,22H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid?
4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid has a molecular weight of 390.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 23289424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).