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

C22H26N4O3S — CID 175368051

IUPAC5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
SMILESCc1ccc(-c2nnc(NC3CCCN(C)C3)c3cc(S(C)(=O)=O)ccc23)c(O)c1
InChIInChI=1S/C22H26N4O3S/c1-14-6-8-18(20(27)11-14)21-17-9-7-16(30(3,28)29)12-19(17)22(25-24-21)23-15-5-4-10-26(2)13-15/h6-9,11-12,15,27H,4-5,10,13H2,1-3H3,(H,23,25)
InChIKeyIQQLNURHXZMVMG-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.22
Rot. Bonds4

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

5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol (PubChem CID 175368051) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
PubChem CID175368051
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
SMILESCc1ccc(-c2nnc(NC3CCCN(C)C3)c3cc(S(C)(=O)=O)ccc23)c(O)c1
InChIInChI=1S/C22H26N4O3S/c1-14-6-8-18(20(27)11-14)21-17-9-7-16(30(3,28)29)12-19(17)22(25-24-21)23-15-5-4-10-26(2)13-15/h6-9,11-12,15,27H,4-5,10,13H2,1-3H3,(H,23,25)
InChIKeyIQQLNURHXZMVMG-UHFFFAOYSA-N
XLogP3.22
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 175368342
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-cyclopropyl-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151238
2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol
CID 177308718
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
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
CID 177308729
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol?
The IUPAC name of 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol (CID 175368051) is 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol.
What is the SMILES notation for 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol?
The canonical SMILES for 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol is Cc1ccc(-c2nnc(NC3CCCN(C)C3)c3cc(S(C)(=O)=O)ccc23)c(O)c1.
What is the InChIKey of 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol?
The InChIKey is IQQLNURHXZMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-6-8-18(20(27)11-14)21-17-9-7-16(30(3,28)29)12-19(17)22(25-24-21)23-15-5-4-10-26(2)13-15/h6-9,11-12,15,27H,4-5,10,13H2,1-3H3,(H,23,25).
What are the key properties of 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol?
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol has a molecular weight of 426.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol is sourced from PubChem (CID 175368051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).