5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol

C21H23BrN4O — CID 175368342

IUPAC5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
SMILESCc1ccc2c(-c3ccc(Br)cc3O)nnc(NC3CCCN(C)C3)c2c1
InChIInChI=1S/C21H23BrN4O/c1-13-5-7-16-18(10-13)21(23-15-4-3-9-26(2)12-15)25-24-20(16)17-8-6-14(22)11-19(17)27/h5-8,10-11,15,27H,3-4,9,12H2,1-2H3,(H,23,25)
InChIKeySCTDYNDTAYRXTP-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.58
Rot. Bonds3

About 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol

5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol (PubChem CID 175368342) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
PubChem CID175368342
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
SMILESCc1ccc2c(-c3ccc(Br)cc3O)nnc(NC3CCCN(C)C3)c2c1
InChIInChI=1S/C21H23BrN4O/c1-13-5-7-16-18(10-13)21(23-15-4-3-9-26(2)12-15)25-24-20(16)17-8-6-14(22)11-19(17)27/h5-8,10-11,15,27H,3-4,9,12H2,1-2H3,(H,23,25)
InChIKeySCTDYNDTAYRXTP-UHFFFAOYSA-N
XLogP4.58
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151317
5-cyclopropyl-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151238
2-[6-cyclopropyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
CID 175368068
2-[6-cyclopropyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
CID 166151402
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
CID 175368051
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]thieno[3,4-d]pyridazin-1-yl]phenol
CID 166460066
2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
CID 175368164
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368317
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol?
The IUPAC name of 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol (CID 175368342) is 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol.
What is the SMILES notation for 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol?
The canonical SMILES for 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol is Cc1ccc2c(-c3ccc(Br)cc3O)nnc(NC3CCCN(C)C3)c2c1.
What is the InChIKey of 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol?
The InChIKey is SCTDYNDTAYRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-13-5-7-16-18(10-13)21(23-15-4-3-9-26(2)12-15)25-24-20(16)17-8-6-14(22)11-19(17)27/h5-8,10-11,15,27H,3-4,9,12H2,1-2H3,(H,23,25).
What are the key properties of 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol?
5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol has a molecular weight of 427.35 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol is sourced from PubChem (CID 175368342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).