(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide

C26H24F2N6O — CID 89060818

IUPAC(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccc(N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C26H24F2N6O/c1-16-15-33(12-13-34(16)26(35)30-23-11-8-18(27)14-22(23)28)25-21-5-3-2-4-20(21)24(31-32-25)17-6-9-19(29)10-7-17/h2-11,14,16H,12-13,15,29H2,1H3,(H,30,35)/t16-/m0/s1
InChIKeySTJBQZHLDJMZQI-INIZCTEOSA-N
MW474.52 g/mol
LogP4.90
Rot. Bonds3

About (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide

(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 89060818) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID89060818
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2nnc(-c3ccc(N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C26H24F2N6O/c1-16-15-33(12-13-34(16)26(35)30-23-11-8-18(27)14-22(23)28)25-21-5-3-2-4-20(21)24(31-32-25)17-6-9-19(29)10-7-17/h2-11,14,16H,12-13,15,29H2,1H3,(H,30,35)/t16-/m0/s1
InChIKeySTJBQZHLDJMZQI-INIZCTEOSA-N
XLogP4.90
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
CID 67346969
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692
4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364438
(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364435
(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 58379041
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67379381
(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 67345347
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (CID 89060818) is (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2nnc(-c3ccc(N)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is STJBQZHLDJMZQI-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-16-15-33(12-13-34(16)26(35)30-23-11-8-18(27)14-22(23)28)25-21-5-3-2-4-20(21)24(31-32-25)17-6-9-19(29)10-7-17/h2-11,14,16H,12-13,15,29H2,1H3,(H,30,35)/t16-/m0/s1.
What are the key properties of (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 89060818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).