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

C22H19N5O3S — CID 69095989

IUPAC3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid
SMILESNc1ncc(-c2cc3c(N4CCOCC4)nc(-c4cccc(C(=O)O)c4)cc3s2)cn1
InChIInChI=1S/C22H19N5O3S/c23-22-24-11-15(12-25-22)18-9-16-19(31-18)10-17(13-2-1-3-14(8-13)21(28)29)26-20(16)27-4-6-30-7-5-27/h1-3,8-12H,4-7H2,(H,28,29)(H2,23,24,25)
InChIKeyGHNNWGFTWKHLHE-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.54
Rot. Bonds4

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

3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid (PubChem CID 69095989) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid
PubChem CID69095989
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid
SMILESNc1ncc(-c2cc3c(N4CCOCC4)nc(-c4cccc(C(=O)O)c4)cc3s2)cn1
InChIInChI=1S/C22H19N5O3S/c23-22-24-11-15(12-25-22)18-9-16-19(31-18)10-17(13-2-1-3-14(8-13)21(28)29)26-20(16)27-4-6-30-7-5-27/h1-3,8-12H,4-7H2,(H,28,29)(H2,23,24,25)
InChIKeyGHNNWGFTWKHLHE-UHFFFAOYSA-N
XLogP3.54
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid (CID 69095989) is 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid is Nc1ncc(-c2cc3c(N4CCOCC4)nc(-c4cccc(C(=O)O)c4)cc3s2)cn1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid?
The InChIKey is GHNNWGFTWKHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c23-22-24-11-15(12-25-22)18-9-16-19(31-18)10-17(13-2-1-3-14(8-13)21(28)29)26-20(16)27-4-6-30-7-5-27/h1-3,8-12H,4-7H2,(H,28,29)(H2,23,24,25).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid?
3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid has a molecular weight of 433.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 69095989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).