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

C29H45BBrN5O3 — CID 162071285

IUPAC2-[[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
SMILESCC1(C)CB(c2ccc([13C](C)([13CH3])[13CH3])nc2)OC1(C)C.COC1CCC(Nc2nc(Br)cnc2N[13CH2][13CH]=O)CC1
InChIInChI=1S/C16H26BNO.C13H19BrN4O2/c1-14(2,3)13-9-8-12(10-18-13)17-11-15(4,5)16(6,7)19-17;1-20-10-4-2-9(3-5-10)17-13-12(15-6-7-19)16-8-11(14)18-13/h8-10H,11H2,1-7H3;7-10H,2-6H2,1H3,(H,15,16)(H,17,18)/i1+1,2+1,14+1;6+1,7+1
InChIKeyZBCQXDCDCOXUJQ-ZUDANFPKSA-N
MW607.39 g/mol
LogP5.63
Rot. Bonds7

About 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

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 (PubChem CID 162071285) has the molecular formula C29H45BBrN5O3 and a molecular weight of 607.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID162071285
Molecular FormulaC29H45BBrN5O3
Molecular Weight607.39 g/mol
Exact Mass606.30
IUPAC Name2-[[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
SMILESCC1(C)CB(c2ccc([13C](C)([13CH3])[13CH3])nc2)OC1(C)C.COC1CCC(Nc2nc(Br)cnc2N[13CH2][13CH]=O)CC1
InChIInChI=1S/C16H26BNO.C13H19BrN4O2/c1-14(2,3)13-9-8-12(10-18-13)17-11-15(4,5)16(6,7)19-17;1-20-10-4-2-9(3-5-10)17-13-12(15-6-7-19)16-8-11(14)18-13/h8-10H,11H2,1-7H3;7-10H,2-6H2,1H3,(H,15,16)(H,17,18)/i1+1,2+1,14+1;6+1,7+1
InChIKeyZBCQXDCDCOXUJQ-ZUDANFPKSA-N
XLogP5.63
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.39
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
CID 175928586
4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232430
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
2-imidazol-1-yl-1-[5-(4,4,5,5-tetramethyloxaborolan-2-yl)-2-pyridinyl]ethanone
CID 145471006
6-bromo-2-tert-butyl-N-(3-methoxycyclopentyl)pyrimidin-4-amine
CID 114118302
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 174095079
5-bromo-N-(3-methoxycyclopentyl)pyridin-2-amine
CID 103081976
formic acid;N-(4-methoxycyclohexyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 171322623
4-N-(4-methoxycyclohexyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 145256416
2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone
CID 175417525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CB(c2ccc([13C](C)([13CH3])[13CH3])nc2)OC1(C)C.COC1CCC(Nc2nc(Br)cnc2N[13CH2][13CH]=O)CC1.
What is the InChIKey of 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?
The InChIKey is ZBCQXDCDCOXUJQ-ZUDANFPKSA-N. The full InChI is InChI=1S/C16H26BNO.C13H19BrN4O2/c1-14(2,3)13-9-8-12(10-18-13)17-11-15(4,5)16(6,7)19-17;1-20-10-4-2-9(3-5-10)17-13-12(15-6-7-19)16-8-11(14)18-13/h8-10H,11H2,1-7H3;7-10H,2-6H2,1H3,(H,15,16)(H,17,18)/i1+1,2+1,14+1;6+1,7+1.
What are the key properties of 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?
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 has a molecular weight of 607.39 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162071285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).