methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate

C29H33N7O4 — CID 121272183

IUPACmethyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C29H33N7O4/c1-38-28(37)21-2-5-23(6-3-21)31-27-19-25(32-29(33-27)35-12-16-40-17-13-35)22-4-7-24-26(18-22)36(20-30-24)9-8-34-10-14-39-15-11-34/h2-7,18-20H,8-17H2,1H3,(H,31,32,33)
InChIKeyBWZOGKFFTVDISB-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.19
Rot. Bonds8

About methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate (PubChem CID 121272183) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate
PubChem CID121272183
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Namemethyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C29H33N7O4/c1-38-28(37)21-2-5-23(6-3-21)31-27-19-25(32-29(33-27)35-12-16-40-17-13-35)22-4-7-24-26(18-22)36(20-30-24)9-8-34-10-14-39-15-11-34/h2-7,18-20H,8-17H2,1H3,(H,31,32,33)
InChIKeyBWZOGKFFTVDISB-UHFFFAOYSA-N
XLogP3.19
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate (CID 121272183) is methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is BWZOGKFFTVDISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-38-28(37)21-2-5-23(6-3-21)31-27-19-25(32-29(33-27)35-12-16-40-17-13-35)22-4-7-24-26(18-22)36(20-30-24)9-8-34-10-14-39-15-11-34/h2-7,18-20H,8-17H2,1H3,(H,31,32,33).
What are the key properties of methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 543.63 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 121272183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).