N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride

C22H23ClN4S — CID 110172996

IUPACN-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride
SMILESCC(C)CCNc1nnc(-c2ccc(-c3ccccn3)s2)c2ccccc12.Cl
InChIInChI=1S/C22H22N4S.ClH/c1-15(2)12-14-24-22-17-8-4-3-7-16(17)21(25-26-22)20-11-10-19(27-20)18-9-5-6-13-23-18;/h3-11,13,15H,12,14H2,1-2H3,(H,24,26);1H
InChIKeyRZCJKNKAILMOQU-UHFFFAOYSA-N
MW410.97 g/mol
LogP6.30
Rot. Bonds6

About N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride

N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride (PubChem CID 110172996) has the molecular formula C22H23ClN4S and a molecular weight of 410.97 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride
PubChem CID110172996
Molecular FormulaC22H23ClN4S
Molecular Weight410.97 g/mol
Exact Mass410.13
IUPAC NameN-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride
SMILESCC(C)CCNc1nnc(-c2ccc(-c3ccccn3)s2)c2ccccc12.Cl
InChIInChI=1S/C22H22N4S.ClH/c1-15(2)12-14-24-22-17-8-4-3-7-16(17)21(25-26-22)20-11-10-19(27-20)18-9-5-6-13-23-18;/h3-11,13,15H,12,14H2,1-2H3,(H,24,26);1H
InChIKeyRZCJKNKAILMOQU-UHFFFAOYSA-N
XLogP6.30
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclobutyl-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine
CID 110170166
1-(2-methylimidazol-1-yl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazine
CID 110172990
N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
CID 122393679
1-(furan-3-yl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazine
CID 110170174
2-[5-[5-(5-pyridin-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine
CID 102384658
3-methyl-N-(3-methylbutyl)pyridin-2-amine
CID 60960877
N'-(4-thiophen-2-ylphthalazin-1-yl)ethane-1,2-diamine
CID 82191464
2-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyridine
CID 14748061
dichloroiron;2-(5-pyridin-2-ylthiophen-2-yl)pyridine
CID 22968583
N'-(4-thiophen-2-ylphthalazin-1-yl)propane-1,3-diamine
CID 82191605
N-(3-chlorobutyl)-4-methylphthalazin-1-amine
CID 65028371
4-methyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 47251913

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride?
The IUPAC name of N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride (CID 110172996) is N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride.
What is the SMILES notation for N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride?
The canonical SMILES for N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride is CC(C)CCNc1nnc(-c2ccc(-c3ccccn3)s2)c2ccccc12.Cl.
What is the InChIKey of N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride?
The InChIKey is RZCJKNKAILMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S.ClH/c1-15(2)12-14-24-22-17-8-4-3-7-16(17)21(25-26-22)20-11-10-19(27-20)18-9-5-6-13-23-18;/h3-11,13,15H,12,14H2,1-2H3,(H,24,26);1H.
What are the key properties of N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride?
N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride has a molecular weight of 410.97 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(5-pyridin-2-ylthiophen-2-yl)phthalazin-1-amine;hydrochloride is sourced from PubChem (CID 110172996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).