4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid

C28H31N7O4 — CID 121272322

IUPAC4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccc4cnn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H31N7O4/c36-27(37)20-3-5-23(6-4-20)30-26-18-24(31-28(32-26)34-11-15-39-16-12-34)21-1-2-22-19-29-35(25(22)17-21)8-7-33-9-13-38-14-10-33/h1-6,17-19H,7-16H2,(H,36,37)(H,30,31,32)
InChIKeyLJMPIUIHYJSSFJ-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.10
Rot. Bonds8

About 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid

4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 121272322) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid
PubChem CID121272322
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccc4cnn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H31N7O4/c36-27(37)20-3-5-23(6-4-20)30-26-18-24(31-28(32-26)34-11-15-39-16-12-34)21-1-2-22-19-29-35(25(22)17-21)8-7-33-9-13-38-14-10-33/h1-6,17-19H,7-16H2,(H,36,37)(H,30,31,32)
InChIKeyLJMPIUIHYJSSFJ-UHFFFAOYSA-N
XLogP3.10
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid (CID 121272322) is 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cc(-c3ccc4cnn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is LJMPIUIHYJSSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c36-27(37)20-3-5-23(6-4-20)30-26-18-24(31-28(32-26)34-11-15-39-16-12-34)21-1-2-22-19-29-35(25(22)17-21)8-7-33-9-13-38-14-10-33/h1-6,17-19H,7-16H2,(H,36,37)(H,30,31,32).
What are the key properties of 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid?
4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 529.60 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-morpholin-4-yl-6-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 121272322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).