tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate

C26H34N6O4S — CID 162353529

IUPACtert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(NCCc3ccc(NS(C)(=O)=O)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H34N6O4S/c1-26(2,3)36-25(33)32-17-15-31(16-18-32)24-28-22-8-6-5-7-21(22)23(29-24)27-14-13-19-9-11-20(12-10-19)30-37(4,34)35/h5-12,30H,13-18H2,1-4H3,(H,27,28,29)
InChIKeyYWQLPGDPDCEQSA-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 162353529) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate
PubChem CID162353529
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Nametert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(NCCc3ccc(NS(C)(=O)=O)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H34N6O4S/c1-26(2,3)36-25(33)32-17-15-31(16-18-32)24-28-22-8-6-5-7-21(22)23(29-24)27-14-13-19-9-11-20(12-10-19)30-37(4,34)35/h5-12,30H,13-18H2,1-4H3,(H,27,28,29)
InChIKeyYWQLPGDPDCEQSA-UHFFFAOYSA-N
XLogP3.71
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 7-[1-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]azetidin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353514
N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 162353528
N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 162353536
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167174425
N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 175169047
ethyl 4-[4-(4-methoxyanilino)quinazolin-2-yl]piperazine-1-carboxylate
CID 71691224
1-[4-[4-(benzylamino)quinazolin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 25144877
N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
CID 25144317
tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58046704
[4-[2-[[2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
CID 175180718
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol
CID 50947946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate (CID 162353529) is tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(NCCc3ccc(NS(C)(=O)=O)cc3)c3ccccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is YWQLPGDPDCEQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-26(2,3)36-25(33)32-17-15-31(16-18-32)24-28-22-8-6-5-7-21(22)23(29-24)27-14-13-19-9-11-20(12-10-19)30-37(4,34)35/h5-12,30H,13-18H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[4-(methanesulfonamido)phenyl]ethylamino]quinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162353529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).