5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol

C22H22N4O3S — CID 176742616

IUPAC5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(S(C)(=O)=O)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C22H22N4O3S/c1-3-15-10-11-19(20(27)13-15)21-17-8-4-5-9-18(17)22(25-24-21)23-16-7-6-12-26(14-16)30(2,28)29/h1,4-5,8-11,13,16,27H,6-7,12,14H2,2H3,(H,23,25)/t16-/m1/s1
InChIKeyQFSWOOCVXCOCRP-MRXNPFEDSA-N
MW422.51 g/mol
LogP2.82
Rot. Bonds4

About 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol

5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol (PubChem CID 176742616) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
PubChem CID176742616
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(S(C)(=O)=O)C3)c3ccccc23)c(O)c1
InChIInChI=1S/C22H22N4O3S/c1-3-15-10-11-19(20(27)13-15)21-17-8-4-5-9-18(17)22(25-24-21)23-16-7-6-12-26(14-16)30(2,28)29/h1,4-5,8-11,13,16,27H,6-7,12,14H2,2H3,(H,23,25)/t16-/m1/s1
InChIKeyQFSWOOCVXCOCRP-MRXNPFEDSA-N
XLogP2.82
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
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
5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170027612
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
CID 175368051
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237
1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95193485

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
The IUPAC name of 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol (CID 176742616) is 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(S(C)(=O)=O)C3)c3ccccc23)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
The InChIKey is QFSWOOCVXCOCRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-15-10-11-19(20(27)13-15)21-17-8-4-5-9-18(17)22(25-24-21)23-16-7-6-12-26(14-16)30(2,28)29/h1,4-5,8-11,13,16,27H,6-7,12,14H2,2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol has a molecular weight of 422.51 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol is sourced from PubChem (CID 176742616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).