N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide

C42H40Br2N8O8 — CID 145025637

IUPACN-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(Nc2ncc(Br)c(Nc3cccc(COc4cc(Nc5ncc(Br)c(Oc6ccccc6NC(=O)C6CC6)n5)cc(OC)c4OC)c3)n2)cc(OC)c1OC
InChIInChI=1S/C42H40Br2N8O8/c1-54-32-16-26(17-33(55-2)36(32)57-4)48-41-45-20-28(43)38(51-41)47-25-10-8-9-23(15-25)22-59-35-19-27(18-34(56-3)37(35)58-5)49-42-46-21-29(44)40(52-42)60-31-12-7-6-11-30(31)50-39(53)24-13-14-24/h6-12,15-21,24H,13-14,22H2,1-5H3,(H,50,53)(H,46,49,52)(H2,45,47,48,51)
InChIKeyGZYBBRUOGAFCKQ-UHFFFAOYSA-N
MW944.64 g/mol
LogP9.79
Rot. Bonds18

About N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide

N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide (PubChem CID 145025637) has the molecular formula C42H40Br2N8O8 and a molecular weight of 944.64 g/mol. Its IUPAC name is N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide
PubChem CID145025637
Molecular FormulaC42H40Br2N8O8
Molecular Weight944.64 g/mol
Exact Mass942.13
IUPAC NameN-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(Nc2ncc(Br)c(Nc3cccc(COc4cc(Nc5ncc(Br)c(Oc6ccccc6NC(=O)C6CC6)n5)cc(OC)c4OC)c3)n2)cc(OC)c1OC
InChIInChI=1S/C42H40Br2N8O8/c1-54-32-16-26(17-33(55-2)36(32)57-4)48-41-45-20-28(43)38(51-41)47-25-10-8-9-23(15-25)22-59-35-19-27(18-34(56-3)37(35)58-5)49-42-46-21-29(44)40(52-42)60-31-12-7-6-11-30(31)50-39(53)24-13-14-24/h6-12,15-21,24H,13-14,22H2,1-5H3,(H,50,53)(H,46,49,52)(H2,45,47,48,51)
InChIKeyGZYBBRUOGAFCKQ-UHFFFAOYSA-N
XLogP9.79
TPSA181.36 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.64
LogP ≤ 59.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843012
2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-({3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrimidin-4-yl]carbamate
CID 11843013
2,6-Dimethylphenyl 2-(3,5-dimethoxy-4-(3-(4-methylpiperazin-1-YL)propoxy)phenylamino)pyrimidin-4-YL(2,4-dimethoxyphenyl)carbamate
CID 11843159
2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11844489
N-(4-phenoxy-phenyl)-3-{3-[4-(3,4,5-trimethoxy-phenylamino)-[1,3,5]triazin-2-yl]-pyridin-2-ylamino}benzamide
CID 10233129
(3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 54597025
(3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 57325702
N-[3-[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336222
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 24916910
US10266549, Example 323
CID 118905718
US10266549, Example 281
CID 118905473
US10266549, Example 254a
CID 118905730

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide (CID 145025637) is N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide is COc1cc(Nc2ncc(Br)c(Nc3cccc(COc4cc(Nc5ncc(Br)c(Oc6ccccc6NC(=O)C6CC6)n5)cc(OC)c4OC)c3)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
The InChIKey is GZYBBRUOGAFCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Br2N8O8/c1-54-32-16-26(17-33(55-2)36(32)57-4)48-41-45-20-28(43)38(51-41)47-25-10-8-9-23(15-25)22-59-35-19-27(18-34(56-3)37(35)58-5)49-42-46-21-29(44)40(52-42)60-31-12-7-6-11-30(31)50-39(53)24-13-14-24/h6-12,15-21,24H,13-14,22H2,1-5H3,(H,50,53)(H,46,49,52)(H2,45,47,48,51).
What are the key properties of N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide?
N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide has a molecular weight of 944.64 g/mol, XLogP of 9.79, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-2-[3-[[3-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methoxy]-4,5-dimethoxyanilino]pyrimidin-4-yl]oxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 145025637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).