2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol

C23H28N4O3S — CID 177308718

IUPAC2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol
SMILESCCN1CCC[C@H](Nc2nnc(-c3ccc(S(C)(=O)=O)cc3O)c3cc(C)ccc23)C1
InChIInChI=1S/C23H28N4O3S/c1-4-27-11-5-6-16(14-27)24-23-18-9-7-15(2)12-20(18)22(25-26-23)19-10-8-17(13-21(19)28)31(3,29)30/h7-10,12-13,16,28H,4-6,11,14H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyYINLIYFQTSTOOZ-INIZCTEOSA-N
MW440.57 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol

2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol (PubChem CID 177308718) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol.

Molecular Properties

Compound Name2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol
PubChem CID177308718
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol
SMILESCCN1CCC[C@H](Nc2nnc(-c3ccc(S(C)(=O)=O)cc3O)c3cc(C)ccc23)C1
InChIInChI=1S/C23H28N4O3S/c1-4-27-11-5-6-16(14-27)24-23-18-9-7-15(2)12-20(18)22(25-26-23)19-10-8-17(13-21(19)28)31(3,29)30/h7-10,12-13,16,28H,4-6,11,14H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyYINLIYFQTSTOOZ-INIZCTEOSA-N
XLogP3.61
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
CID 177308729
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
CID 175368051
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
N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine
CID 174306606
5-cyclopropyl-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151238
2-[3-[[5-(2-hydroxy-4-methylphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170258922
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
2-[7-[[(3R)-1-ethylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-methylphenol
CID 171852246
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]thieno[3,4-d]pyridazin-1-yl]phenol
CID 166460066
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol?
The IUPAC name of 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol (CID 177308718) is 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol.
What is the SMILES notation for 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol?
The canonical SMILES for 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol is CCN1CCC[C@H](Nc2nnc(-c3ccc(S(C)(=O)=O)cc3O)c3cc(C)ccc23)C1.
What is the InChIKey of 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol?
The InChIKey is YINLIYFQTSTOOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-27-11-5-6-16(14-27)24-23-18-9-7-15(2)12-20(18)22(25-26-23)19-10-8-17(13-21(19)28)31(3,29)30/h7-10,12-13,16,28H,4-6,11,14H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol?
2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol has a molecular weight of 440.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol is sourced from PubChem (CID 177308718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).