2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol

C24H28N4O3S — CID 177308729

IUPAC2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC3CCCN(CC4CC4)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C24H28N4O3S/c1-32(30,31)18-10-11-21(22(29)13-18)23-19-6-2-3-7-20(19)24(27-26-23)25-17-5-4-12-28(15-17)14-16-8-9-16/h2-3,6-7,10-11,13,16-17,29H,4-5,8-9,12,14-15H2,1H3,(H,25,27)
InChIKeyPQTBKDGLDDPUID-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol

2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol (PubChem CID 177308729) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol.

Molecular Properties

Compound Name2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
PubChem CID177308729
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC3CCCN(CC4CC4)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C24H28N4O3S/c1-32(30,31)18-10-11-21(22(29)13-18)23-19-6-2-3-7-20(19)24(27-26-23)25-17-5-4-12-28(15-17)14-16-8-9-16/h2-3,6-7,10-11,13,16-17,29H,4-5,8-9,12,14-15H2,1H3,(H,25,27)
InChIKeyPQTBKDGLDDPUID-UHFFFAOYSA-N
XLogP3.69
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
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]-6-methylsulfonylphthalazin-1-yl]phenol
CID 175368051
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 176742616
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
N-[(3R)-1-ethylpiperidin-3-yl]-5-(4-methylsulfonyl-2-phenylmethoxyphenyl)pyrido[2,3-d]pyridazin-8-amine
CID 174306606
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
2-[3-[[5-(2-hydroxy-4-methylphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170258922
5-bromo-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151317

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol?
The IUPAC name of 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol (CID 177308729) is 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol.
What is the SMILES notation for 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol?
The canonical SMILES for 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol is CS(=O)(=O)c1ccc(-c2nnc(NC3CCCN(CC4CC4)C3)c3ccccc23)c(O)c1.
What is the InChIKey of 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol?
The InChIKey is PQTBKDGLDDPUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-32(30,31)18-10-11-21(22(29)13-18)23-19-6-2-3-7-20(19)24(27-26-23)25-17-5-4-12-28(15-17)14-16-8-9-16/h2-3,6-7,10-11,13,16-17,29H,4-5,8-9,12,14-15H2,1H3,(H,25,27).
What are the key properties of 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol?
2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol has a molecular weight of 452.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol is sourced from PubChem (CID 177308729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).