tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate

C32H42N6O4 — CID 123626021

IUPACtert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate
SMILESC=CC(=O)Nc1cc(CCCC)cc(Nc2nc(Nc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ncc2C)c1
InChIInChI=1S/C32H42N6O4/c1-7-9-12-23-17-25(35-28(39)8-2)19-26(18-23)36-29-22(3)21-34-30(38-29)37-24-13-10-14-27(20-24)41-16-11-15-33-31(40)42-32(4,5)6/h8,10,13-14,17-21H,2,7,9,11-12,15-16H2,1,3-6H3,(H,33,40)(H,35,39)(H2,34,36,37,38)
InChIKeyBNYJZCLOTHHXIE-UHFFFAOYSA-N
MW574.73 g/mol
LogP7.03
Rot. Bonds14

About tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate

tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate (PubChem CID 123626021) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate
PubChem CID123626021
Molecular FormulaC32H42N6O4
Molecular Weight574.73 g/mol
Exact Mass574.33
IUPAC Nametert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate
SMILESC=CC(=O)Nc1cc(CCCC)cc(Nc2nc(Nc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ncc2C)c1
InChIInChI=1S/C32H42N6O4/c1-7-9-12-23-17-25(35-28(39)8-2)19-26(18-23)36-29-22(3)21-34-30(38-29)37-24-13-10-14-27(20-24)41-16-11-15-33-31(40)42-32(4,5)6/h8,10,13-14,17-21H,2,7,9,11-12,15-16H2,1,3-6H3,(H,33,40)(H,35,39)(H2,34,36,37,38)
InChIKeyBNYJZCLOTHHXIE-UHFFFAOYSA-N
XLogP7.03
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 143919297
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
N-[3-[2-[2-[3-[5-[(2S)-4-acetamido-3-methylthiolan-2-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
CID 139565522
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate (CID 123626021) is tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate is C=CC(=O)Nc1cc(CCCC)cc(Nc2nc(Nc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ncc2C)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate?
The InChIKey is BNYJZCLOTHHXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-7-9-12-23-17-25(35-28(39)8-2)19-26(18-23)36-29-22(3)21-34-30(38-29)37-24-13-10-14-27(20-24)41-16-11-15-33-31(40)42-32(4,5)6/h8,10,13-14,17-21H,2,7,9,11-12,15-16H2,1,3-6H3,(H,33,40)(H,35,39)(H2,34,36,37,38).
What are the key properties of tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate has a molecular weight of 574.73 g/mol, XLogP of 7.03, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[4-[3-butyl-5-(prop-2-enoylamino)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]carbamate is sourced from PubChem (CID 123626021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).