methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate

C23H22N6O3 — CID 52947388

IUPACmethyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H22N6O3/c1-31-22(30)16-4-2-3-15(11-16)20-13-21(27-23(26-20)29-7-9-32-10-8-29)25-18-5-6-19-17(12-18)14-24-28-19/h2-6,11-14H,7-10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyOUHRUKBFXTWAIR-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate

methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate (PubChem CID 52947388) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate
PubChem CID52947388
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Namemethyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H22N6O3/c1-31-22(30)16-4-2-3-15(11-16)20-13-21(27-23(26-20)29-7-9-32-10-8-29)25-18-5-6-19-17(12-18)14-24-28-19/h2-6,11-14H,7-10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyOUHRUKBFXTWAIR-UHFFFAOYSA-N
XLogP3.39
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate (CID 52947388) is methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate?
The InChIKey is OUHRUKBFXTWAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-31-22(30)16-4-2-3-15(11-16)20-13-21(27-23(26-20)29-7-9-32-10-8-29)25-18-5-6-19-17(12-18)14-24-28-19/h2-6,11-14H,7-10H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate?
methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate has a molecular weight of 430.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 52947388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).