5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid

C23H18N6O3S — CID 67188204

IUPAC5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)c1
InChIInChI=1S/C23H18N6O3S/c30-22(31)14-6-13(8-24-9-14)20-7-18-21(33-20)11-25-23(27-18)29-4-5-32-19(12-29)15-2-1-3-17-16(15)10-26-28-17/h1-3,6-11,19H,4-5,12H2,(H,26,28)(H,30,31)
InChIKeyXFLPUECRDVLCNI-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.91
Rot. Bonds4

About 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid

5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid (PubChem CID 67188204) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid
PubChem CID67188204
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)c1
InChIInChI=1S/C23H18N6O3S/c30-22(31)14-6-13(8-24-9-14)20-7-18-21(33-20)11-25-23(27-18)29-4-5-32-19(12-29)15-2-1-3-17-16(15)10-26-28-17/h1-3,6-11,19H,4-5,12H2,(H,26,28)(H,30,31)
InChIKeyXFLPUECRDVLCNI-UHFFFAOYSA-N
XLogP3.91
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid (CID 67188204) is 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)c1.
What is the InChIKey of 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid?
The InChIKey is XFLPUECRDVLCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S/c30-22(31)14-6-13(8-24-9-14)20-7-18-21(33-20)11-25-23(27-18)29-4-5-32-19(12-29)15-2-1-3-17-16(15)10-26-28-17/h1-3,6-11,19H,4-5,12H2,(H,26,28)(H,30,31).
What are the key properties of 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid?
5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid has a molecular weight of 458.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67188204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).