ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride

C30H48Br3ClN8O6 — CID 158347552

IUPACethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride
SMILESCCOC(=O)CNc1ncc(Br)nc1Br.CCOC(=O)CNc1ncc(Br)nc1NC1CCC(OC)CC1.COC1CCC(N)CC1.Cl
InChIInChI=1S/C15H23BrN4O3.C8H9Br2N3O2.C7H15NO.ClH/c1-3-23-13(21)9-18-14-15(20-12(16)8-17-14)19-10-4-6-11(22-2)7-5-10;1-2-15-6(14)4-12-8-7(10)13-5(9)3-11-8;1-9-7-4-2-6(8)3-5-7;/h8,10-11H,3-7,9H2,1-2H3,(H,17,18)(H,19,20);3H,2,4H2,1H3,(H,11,12);6-7H,2-5,8H2,1H3;1H
InChIKeyYLVNDKJEKMSRRQ-UHFFFAOYSA-N
MW891.93 g/mol
LogP5.88
Rot. Bonds12

About ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride

ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride (PubChem CID 158347552) has the molecular formula C30H48Br3ClN8O6 and a molecular weight of 891.93 g/mol. Its IUPAC name is ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride
PubChem CID158347552
Molecular FormulaC30H48Br3ClN8O6
Molecular Weight891.93 g/mol
Exact Mass888.09
IUPAC Nameethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride
SMILESCCOC(=O)CNc1ncc(Br)nc1Br.CCOC(=O)CNc1ncc(Br)nc1NC1CCC(OC)CC1.COC1CCC(N)CC1.Cl
InChIInChI=1S/C15H23BrN4O3.C8H9Br2N3O2.C7H15NO.ClH/c1-3-23-13(21)9-18-14-15(20-12(16)8-17-14)19-10-4-6-11(22-2)7-5-10;1-2-15-6(14)4-12-8-7(10)13-5(9)3-11-8;1-9-7-4-2-6(8)3-5-7;/h8,10-11H,3-7,9H2,1-2H3,(H,17,18)(H,19,20);3H,2,4H2,1H3,(H,11,12);6-7H,2-5,8H2,1H3;1H
InChIKeyYLVNDKJEKMSRRQ-UHFFFAOYSA-N
XLogP5.88
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.93
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate
CID 159283940
2-[(3,5-dibromopyrazin-2-yl)amino]acetic acid
CID 86654274
4-[(4-aminocyclohexyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66576316
ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate
CID 114073780
ethyl 2-[(3,5-dichloro-2-pyridinyl)amino]acetate
CID 60811106
2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetaldehyde;2-(2-methyl(1,2,3-13C3)propan-2-yl)-5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine
CID 162071285
5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine
CID 87679790
ethyl 2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]acetate
CID 80789523
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate
CID 160506067
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
ethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 105366689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride?
The IUPAC name of ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride (CID 158347552) is ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride.
What is the SMILES notation for ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride?
The canonical SMILES for ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride is CCOC(=O)CNc1ncc(Br)nc1Br.CCOC(=O)CNc1ncc(Br)nc1NC1CCC(OC)CC1.COC1CCC(N)CC1.Cl.
What is the InChIKey of ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride?
The InChIKey is YLVNDKJEKMSRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O3.C8H9Br2N3O2.C7H15NO.ClH/c1-3-23-13(21)9-18-14-15(20-12(16)8-17-14)19-10-4-6-11(22-2)7-5-10;1-2-15-6(14)4-12-8-7(10)13-5(9)3-11-8;1-9-7-4-2-6(8)3-5-7;/h8,10-11H,3-7,9H2,1-2H3,(H,17,18)(H,19,20);3H,2,4H2,1H3,(H,11,12);6-7H,2-5,8H2,1H3;1H.
What are the key properties of ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride?
ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride has a molecular weight of 891.93 g/mol, XLogP of 5.88, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-bromo-3-[(4-methoxycyclohexyl)amino]pyrazin-2-yl]amino]acetate;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate;4-methoxycyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 158347552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).