3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile

C26H29N9 — CID 156526631

IUPAC3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2ccc(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C26H29N9/c1-17-19(14-27)5-4-6-22(17)25(28)30-26-24-13-20(7-8-23(24)18(2)31-32-26)34-9-11-35(12-10-34)21-15-29-33(3)16-21/h4-8,13,15-16,25H,9-12,28H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeySWMYUKRQPAADFZ-VWLOTQADSA-N
MW467.58 g/mol
LogP3.25
Rot. Bonds5

About 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile

3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 156526631) has the molecular formula C26H29N9 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID156526631
Molecular FormulaC26H29N9
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC Name3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2ccc(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C26H29N9/c1-17-19(14-27)5-4-6-22(17)25(28)30-26-24-13-20(7-8-23(24)18(2)31-32-26)34-9-11-35(12-10-34)21-15-29-33(3)16-21/h4-8,13,15-16,25H,9-12,28H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeySWMYUKRQPAADFZ-VWLOTQADSA-N
XLogP3.25
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
3-[(1R)-1-[[7-(3-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
3-[(1R)-1-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156526909
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527555
(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
CID 156526600
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile;hydrochloride
CID 168845633
3-[(S)-[[7-[(9aR)-3,4,6,8,9,9a-hexahydro-1H-pyrazino[1,2-c][1,3]oxazin-2-yl]-5-fluoro-4-methylphthalazin-1-yl]amino]-aminomethyl]-2-methylbenzonitrile
CID 156526761
(1S)-N'-[4-methyl-7-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526927
3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526722

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile (CID 156526631) is 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2ccc(N3CCN(c4cnn(C)c4)CC3)cc12.
What is the InChIKey of 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is SWMYUKRQPAADFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29N9/c1-17-19(14-27)5-4-6-22(17)25(28)30-26-24-13-20(7-8-23(24)18(2)31-32-26)34-9-11-35(12-10-34)21-15-29-33(3)16-21/h4-8,13,15-16,25H,9-12,28H2,1-3H3,(H,30,32)/t25-/m0/s1.
What are the key properties of 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile?
3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 467.58 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 156526631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).