tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C32H49BrN6O7 — CID 118435273

IUPACtert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOc1ccc(Nc2ncc(Br)c(NCCCNC(=O)C3(C)CCC3)n2)cc1
InChIInChI=1S/C32H49BrN6O7/c1-31(2,3)46-30(41)36-15-16-42-17-18-43-19-20-44-21-22-45-25-9-7-24(8-10-25)38-29-37-23-26(33)27(39-29)34-13-6-14-35-28(40)32(4)11-5-12-32/h7-10,23H,5-6,11-22H2,1-4H3,(H,35,40)(H,36,41)(H2,34,37,38,39)
InChIKeyDKQAPGJXTHNSJV-UHFFFAOYSA-N
MW709.68 g/mol
LogP5.04
Rot. Bonds21

About tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 118435273) has the molecular formula C32H49BrN6O7 and a molecular weight of 709.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID118435273
Molecular FormulaC32H49BrN6O7
Molecular Weight709.68 g/mol
Exact Mass708.28
IUPAC Nametert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOc1ccc(Nc2ncc(Br)c(NCCCNC(=O)C3(C)CCC3)n2)cc1
InChIInChI=1S/C32H49BrN6O7/c1-31(2,3)46-30(41)36-15-16-42-17-18-43-19-20-44-21-22-45-25-9-7-24(8-10-25)38-29-37-23-26(33)27(39-29)34-13-6-14-35-28(40)32(4)11-5-12-32/h7-10,23H,5-6,11-22H2,1-4H3,(H,35,40)(H,36,41)(H2,34,37,38,39)
InChIKeyDKQAPGJXTHNSJV-UHFFFAOYSA-N
XLogP5.04
TPSA154.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.68
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 155077196
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid
CID 155602873
tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 11569591
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 155077033
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
ethyl 4-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]pyrimidin-4-yl]amino]phenoxy]butanoate;ethyl 4-[4-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]-5-nitropyrimidin-4-yl]amino]phenoxy]butanoate
CID 157221207
tert-butyl N-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethyl]carbamate
CID 167312771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 118435273) is tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCOc1ccc(Nc2ncc(Br)c(NCCCNC(=O)C3(C)CCC3)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is DKQAPGJXTHNSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49BrN6O7/c1-31(2,3)46-30(41)36-15-16-42-17-18-43-19-20-44-21-22-45-25-9-7-24(8-10-25)38-29-37-23-26(33)27(39-29)34-13-6-14-35-28(40)32(4)11-5-12-32/h7-10,23H,5-6,11-22H2,1-4H3,(H,35,40)(H,36,41)(H2,34,37,38,39).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 709.68 g/mol, XLogP of 5.04, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[(1-methylcyclobutanecarbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 118435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).