2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide

C43H41Br2N7O11 — CID 145025638

IUPAC2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1c(O)cccc1Oc1nc(Nc2cc(OC)c(OC)c(OCCCC(=O)c3ccccc3Oc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3Br)c2)ncc1Br
InChIInChI=1S/C43H41Br2N7O11/c1-46-39(55)36-29(54)12-9-15-31(36)63-41-27(45)22-48-43(52-41)50-24-19-34(58-4)38(60-6)35(20-24)61-16-10-13-28(53)25-11-7-8-14-30(25)62-40-26(44)21-47-42(51-40)49-23-17-32(56-2)37(59-5)33(18-23)57-3/h7-9,11-12,14-15,17-22,54H,10,13,16H2,1-6H3,(H,46,55)(H,47,49,51)(H,48,50,52)
InChIKeyYCMDDHGITKITCN-UHFFFAOYSA-N
MW991.65 g/mol
LogP9.01
Rot. Bonds20

About 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide

2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide (PubChem CID 145025638) has the molecular formula C43H41Br2N7O11 and a molecular weight of 991.65 g/mol. Its IUPAC name is 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide
PubChem CID145025638
Molecular FormulaC43H41Br2N7O11
Molecular Weight991.65 g/mol
Exact Mass989.12
IUPAC Name2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1c(O)cccc1Oc1nc(Nc2cc(OC)c(OC)c(OCCCC(=O)c3ccccc3Oc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3Br)c2)ncc1Br
InChIInChI=1S/C43H41Br2N7O11/c1-46-39(55)36-29(54)12-9-15-31(36)63-41-27(45)22-48-43(52-41)50-24-19-34(58-4)38(60-6)35(20-24)61-16-10-13-28(53)25-11-7-8-14-30(25)62-40-26(44)21-47-42(51-40)49-23-17-32(56-2)37(59-5)33(18-23)57-3/h7-9,11-12,14-15,17-22,54H,10,13,16H2,1-6H3,(H,46,55)(H,47,49,51)(H,48,50,52)
InChIKeyYCMDDHGITKITCN-UHFFFAOYSA-N
XLogP9.01
TPSA215.86 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.65
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sbi-0206965
CID 92044402
US10266549, Example 92
CID 118908037
US10266549, Example 257
CID 118905493
US10266549, Example 171b
CID 118905533
US10266549, Example 249
CID 118905621
US10266549, Example 260
CID 118905682
US10266549, Example 277
CID 118905834
US10266549, Example 252
CID 118906005
US10266549, Example 245
CID 118908057
US10266549, Example 242
CID 118905514
US10266549, Example 270
CID 118905543
1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one;4-N-cyclopropyl-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane
CID 145025601

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide?
The IUPAC name of 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide (CID 145025638) is 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide.
What is the SMILES notation for 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide?
The canonical SMILES for 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide is CNC(=O)c1c(O)cccc1Oc1nc(Nc2cc(OC)c(OC)c(OCCCC(=O)c3ccccc3Oc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3Br)c2)ncc1Br.
What is the InChIKey of 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide?
The InChIKey is YCMDDHGITKITCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41Br2N7O11/c1-46-39(55)36-29(54)12-9-15-31(36)63-41-27(45)22-48-43(52-41)50-24-19-34(58-4)38(60-6)35(20-24)61-16-10-13-28(53)25-11-7-8-14-30(25)62-40-26(44)21-47-42(51-40)49-23-17-32(56-2)37(59-5)33(18-23)57-3/h7-9,11-12,14-15,17-22,54H,10,13,16H2,1-6H3,(H,46,55)(H,47,49,51)(H,48,50,52).
What are the key properties of 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide?
2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide has a molecular weight of 991.65 g/mol, XLogP of 9.01, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[3-[4-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-4-oxobutoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxy-6-hydroxy-N-methylbenzamide is sourced from PubChem (CID 145025638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).