1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile

C22H18N4O2 — CID 176742590

IUPAC1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3cc(C#N)ccc23)c(O)c1
InChIInChI=1S/C22H18N4O2/c1-3-13-4-7-17(19(27)9-13)20-16-6-5-14(12-23)8-18(16)21(26-25-20)24-15-10-22(2,28)11-15/h1,4-9,15,27-28H,10-11H2,2H3,(H,24,26)
InChIKeyKMQFGSGGTJKQSL-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.18
Rot. Bonds3

About 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile

1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile (PubChem CID 176742590) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile.

Molecular Properties

Compound Name1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile
PubChem CID176742590
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3cc(C#N)ccc23)c(O)c1
InChIInChI=1S/C22H18N4O2/c1-3-13-4-7-17(19(27)9-13)20-16-6-5-14(12-23)8-18(16)21(26-25-20)24-15-10-22(2,28)11-15/h1,4-9,15,27-28H,10-11H2,2H3,(H,24,26)
InChIKeyKMQFGSGGTJKQSL-UHFFFAOYSA-N
XLogP3.18
TPSA102.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 175435248
5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
CID 170027194
4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile
CID 175368116
5-(2,2-difluoroethenyl)-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
CID 170022472
5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol
CID 170027853
5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
CID 170027429
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
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
5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 176742616
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
5-ethenyl-2-[7-[(3-hydroxy-3-methylcyclobutyl)amino]thieno[2,3-d]pyridazin-4-yl]phenol
CID 170021880
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile?
The IUPAC name of 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile (CID 176742590) is 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile.
What is the SMILES notation for 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile?
The canonical SMILES for 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile is C#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3cc(C#N)ccc23)c(O)c1.
What is the InChIKey of 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile?
The InChIKey is KMQFGSGGTJKQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-3-13-4-7-17(19(27)9-13)20-16-6-5-14(12-23)8-18(16)21(26-25-20)24-15-10-22(2,28)11-15/h1,4-9,15,27-28H,10-11H2,2H3,(H,24,26).
What are the key properties of 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile?
1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile has a molecular weight of 370.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile is sourced from PubChem (CID 176742590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).