methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate

C27H31N7O3 — CID 138656789

IUPACmethyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN(C)C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C27H31N7O3/c1-32(2)10-11-34-18-28-22-9-6-20(16-24(22)34)23-17-25(31-27(30-23)33-12-14-37-15-13-33)29-21-7-4-19(5-8-21)26(35)36-3/h4-9,16-18H,10-15H2,1-3H3,(H,29,30,31)
InChIKeyKQYNKBVAFUDVER-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.42
Rot. Bonds8

About methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate (PubChem CID 138656789) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
PubChem CID138656789
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Namemethyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN(C)C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C27H31N7O3/c1-32(2)10-11-34-18-28-22-9-6-20(16-24(22)34)23-17-25(31-27(30-23)33-12-14-37-15-13-33)29-21-7-4-19(5-8-21)26(35)36-3/h4-9,16-18H,10-15H2,1-3H3,(H,29,30,31)
InChIKeyKQYNKBVAFUDVER-UHFFFAOYSA-N
XLogP3.42
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[6-[3-(2-methoxyethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272534
4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide
CID 121272490
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994
methyl 5-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121276017
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
methyl 4-[[6-(1-cyclopropylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276037
methyl 5-[[6-[1-(cyclopropylmethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121275971
1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 159215910
N-ethyl-4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzamide
CID 121275797
3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 160707838
N-(4-chlorophenyl)-6-[1-[3-(dimethylamino)propyl]-3-methylindazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272239
4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
CID 145062296

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate (CID 138656789) is methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN(C)C)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
The InChIKey is KQYNKBVAFUDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-32(2)10-11-34-18-28-22-9-6-20(16-24(22)34)23-17-25(31-27(30-23)33-12-14-37-15-13-33)29-21-7-4-19(5-8-21)26(35)36-3/h4-9,16-18H,10-15H2,1-3H3,(H,29,30,31).
What are the key properties of methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate has a molecular weight of 501.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 138656789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).