3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid

C21H18N6O3S — CID 25109374

IUPAC3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc(-c4cccc(C(=O)O)c4)cc3n2)cn1
InChIInChI=1S/C21H18N6O3S/c22-21-23-10-14(11-24-21)18-25-15-9-16(12-2-1-3-13(8-12)20(28)29)31-17(15)19(26-18)27-4-6-30-7-5-27/h1-3,8-11H,4-7H2,(H,28,29)(H2,22,23,24)
InChIKeyNKCIHOYBIIYJHO-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.93
Rot. Bonds4

About 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid

3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid (PubChem CID 25109374) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid
PubChem CID25109374
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc(-c4cccc(C(=O)O)c4)cc3n2)cn1
InChIInChI=1S/C21H18N6O3S/c22-21-23-10-14(11-24-21)18-25-15-9-16(12-2-1-3-13(8-12)20(28)29)31-17(15)19(26-18)27-4-6-30-7-5-27/h1-3,8-11H,4-7H2,(H,28,29)(H2,22,23,24)
InChIKeyNKCIHOYBIIYJHO-UHFFFAOYSA-N
XLogP2.93
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic 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 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid (CID 25109374) is 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid is Nc1ncc(-c2nc(N3CCOCC3)c3sc(-c4cccc(C(=O)O)c4)cc3n2)cn1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is NKCIHOYBIIYJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c22-21-23-10-14(11-24-21)18-25-15-9-16(12-2-1-3-13(8-12)20(28)29)31-17(15)19(26-18)27-4-6-30-7-5-27/h1-3,8-11H,4-7H2,(H,28,29)(H2,22,23,24).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid?
3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 434.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 25109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).