2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol

C25H26N4O2 — CID 175368164

IUPAC2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(NC3CCCN(C)C3)c3cc(-c4ccco4)ccc23)c(O)c1
InChIInChI=1S/C25H26N4O2/c1-16-7-9-20(22(30)13-16)24-19-10-8-17(23-6-4-12-31-23)14-21(19)25(28-27-24)26-18-5-3-11-29(2)15-18/h4,6-10,12-14,18,30H,3,5,11,15H2,1-2H3,(H,26,28)
InChIKeyAWXSBQISNQJJKH-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.08
Rot. Bonds4

About 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol

2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol (PubChem CID 175368164) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
PubChem CID175368164
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(NC3CCCN(C)C3)c3cc(-c4ccco4)ccc23)c(O)c1
InChIInChI=1S/C25H26N4O2/c1-16-7-9-20(22(30)13-16)24-19-10-8-17(23-6-4-12-31-23)14-21(19)25(28-27-24)26-18-5-3-11-29(2)15-18/h4,6-10,12-14,18,30H,3,5,11,15H2,1-2H3,(H,26,28)
InChIKeyAWXSBQISNQJJKH-UHFFFAOYSA-N
XLogP5.08
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-cyclopropyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
CID 166151402
2-[6-cyclopropyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
CID 175368068
5-bromo-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151317
5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 175368342
5-cyclopropyl-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151238
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
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070

Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol?
The IUPAC name of 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol (CID 175368164) is 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol.
What is the SMILES notation for 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol?
The canonical SMILES for 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol is Cc1ccc(-c2nnc(NC3CCCN(C)C3)c3cc(-c4ccco4)ccc23)c(O)c1.
What is the InChIKey of 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol?
The InChIKey is AWXSBQISNQJJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16-7-9-20(22(30)13-16)24-19-10-8-17(23-6-4-12-31-23)14-21(19)25(28-27-24)26-18-5-3-11-29(2)15-18/h4,6-10,12-14,18,30H,3,5,11,15H2,1-2H3,(H,26,28).
What are the key properties of 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol?
2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol has a molecular weight of 414.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(furan-2-yl)-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol is sourced from PubChem (CID 175368164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).