2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol

C23H34BrN7O — CID 11466234

IUPAC2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
SMILESCCN1CCCC1CNc1nc(Nc2ccc(O)c(Br)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C23H34BrN7O/c1-2-31-13-7-10-18(31)15-25-21-28-22(26-16-8-5-3-4-6-9-16)30-23(29-21)27-17-11-12-20(32)19(24)14-17/h11-12,14,16,18,32H,2-10,13,15H2,1H3,(H3,25,26,27,28,29,30)
InChIKeySYTZDVLVFLUNJI-UHFFFAOYSA-N
MW504.48 g/mol
LogP5.11
Rot. Bonds8

About 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol

2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 11466234) has the molecular formula C23H34BrN7O and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
PubChem CID11466234
Molecular FormulaC23H34BrN7O
Molecular Weight504.48 g/mol
Exact Mass503.20
IUPAC Name2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
SMILESCCN1CCCC1CNc1nc(Nc2ccc(O)c(Br)c2)nc(NC2CCCCCC2)n1
InChIInChI=1S/C23H34BrN7O/c1-2-31-13-7-10-18(31)15-25-21-28-22(26-16-8-5-3-4-6-9-16)30-23(29-21)27-17-11-12-20(32)19(24)14-17/h11-12,14,16,18,32H,2-10,13,15H2,1H3,(H3,25,26,27,28,29,30)
InChIKeySYTZDVLVFLUNJI-UHFFFAOYSA-N
XLogP5.11
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-cycloheptyl-6-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58799102
4-N-(4-amino-3-iodophenyl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 89297467
2-N-cycloheptyl-4-N-[4-(diethylamino)-3-iodophenyl]-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 71126194
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[3-(fluoromethyl)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
CID 71126090
bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);hydrochloride
CID 169427399
bis(4-N-[3-chloro-4-(diethylamino)phenyl]-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine);methane;hydrochloride
CID 160740868
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 10301010
butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 69207171
6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-fluoro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;3-fluoro-4-methylaniline;2,4,6-trichloro-1,3,5-triazine
CID 158745912
[4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-2-fluorophenyl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate
CID 21057767
4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 10228409
2-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 69483992

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol (CID 11466234) is 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol is CCN1CCCC1CNc1nc(Nc2ccc(O)c(Br)c2)nc(NC2CCCCCC2)n1.
What is the InChIKey of 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is SYTZDVLVFLUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN7O/c1-2-31-13-7-10-18(31)15-25-21-28-22(26-16-8-5-3-4-6-9-16)30-23(29-21)27-17-11-12-20(32)19(24)14-17/h11-12,14,16,18,32H,2-10,13,15H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?
2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 504.48 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(cycloheptylamino)-6-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 11466234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).