2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol

C20H21BrN4O — CID 166151423

IUPAC2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCNC3)c3c(Br)cccc23)c(O)c1
InChIInChI=1S/C20H21BrN4O/c1-12-7-8-14(17(26)10-12)19-15-5-2-6-16(21)18(15)20(25-24-19)23-13-4-3-9-22-11-13/h2,5-8,10,13,22,26H,3-4,9,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyRAAYSLZKUSQAFL-CYBMUJFWSA-N
MW413.32 g/mol
LogP4.24
Rot. Bonds3

About 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol

2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol (PubChem CID 166151423) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
PubChem CID166151423
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCNC3)c3c(Br)cccc23)c(O)c1
InChIInChI=1S/C20H21BrN4O/c1-12-7-8-14(17(26)10-12)19-15-5-2-6-16(21)18(15)20(25-24-19)23-13-4-3-9-22-11-13/h2,5-8,10,13,22,26H,3-4,9,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyRAAYSLZKUSQAFL-CYBMUJFWSA-N
XLogP4.24
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol?
The IUPAC name of 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol (CID 166151423) is 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol.
What is the SMILES notation for 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol?
The canonical SMILES for 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol is Cc1ccc(-c2nnc(N[C@@H]3CCCNC3)c3c(Br)cccc23)c(O)c1.
What is the InChIKey of 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol?
The InChIKey is RAAYSLZKUSQAFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-12-7-8-14(17(26)10-12)19-15-5-2-6-16(21)18(15)20(25-24-19)23-13-4-3-9-22-11-13/h2,5-8,10,13,22,26H,3-4,9,11H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol?
2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol has a molecular weight of 413.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[[(3R)-piperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol is sourced from PubChem (CID 166151423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).