4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid

C22H19N5O3S — CID 123284856

IUPAC4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)cc1
InChIInChI=1S/C22H19N5O3S/c28-21(29)15-3-1-14(2-4-15)17-13-31-18-12-24-22(26-20(17)18)25-16-5-6-19(23-11-16)27-7-9-30-10-8-27/h1-6,11-13H,7-10H2,(H,28,29)(H,24,25,26)
InChIKeyCXHPGVPNFNLFED-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.03
Rot. Bonds5

About 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid

4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid (PubChem CID 123284856) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid
PubChem CID123284856
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)cc1
InChIInChI=1S/C22H19N5O3S/c28-21(29)15-3-1-14(2-4-15)17-13-31-18-12-24-22(26-20(17)18)25-16-5-6-19(23-11-16)27-7-9-30-10-8-27/h1-6,11-13H,7-10H2,(H,28,29)(H,24,25,26)
InChIKeyCXHPGVPNFNLFED-UHFFFAOYSA-N
XLogP4.03
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid with MolForge

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Related Compounds

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CID 57664196
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CID 57664219
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CID 86345898
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CID 117728613
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CID 137538860
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CID 151587887
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CID 152596948

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid (CID 123284856) is 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid is O=C(O)c1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)cc1.
What is the InChIKey of 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is CXHPGVPNFNLFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-21(29)15-3-1-14(2-4-15)17-13-31-18-12-24-22(26-20(17)18)25-16-5-6-19(23-11-16)27-7-9-30-10-8-27/h1-6,11-13H,7-10H2,(H,28,29)(H,24,25,26).
What are the key properties of 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid?
4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 433.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 123284856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).