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

C25H28FN7O — CID 156526761

IUPAC3-[(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
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2c(F)cc(N3CCN4COCC[C@@H]4C3)cc12
InChIInChI=1S/C25H28FN7O/c1-15-17(12-27)4-3-5-20(15)24(28)29-25-21-10-19(11-22(26)23(21)16(2)30-31-25)32-7-8-33-14-34-9-6-18(33)13-32/h3-5,10-11,18,24H,6-9,13-14,28H2,1-2H3,(H,29,31)/t18-,24+/m1/s1
InChIKeyIIJWTXVKJLKPRD-KOSHJBKYSA-N
MW461.55 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 156526761) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID156526761
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name3-[(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
SMILESCc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2c(F)cc(N3CCN4COCC[C@@H]4C3)cc12
InChIInChI=1S/C25H28FN7O/c1-15-17(12-27)4-3-5-20(15)24(28)29-25-21-10-19(11-22(26)23(21)16(2)30-31-25)32-7-8-33-14-34-9-6-18(33)13-32/h3-5,10-11,18,24H,6-9,13-14,28H2,1-2H3,(H,29,31)/t18-,24+/m1/s1
InChIKeyIIJWTXVKJLKPRD-KOSHJBKYSA-N
XLogP3.20
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526631
3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526941
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170016746
(1S)-N'-[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]-1-(2,3-difluorophenyl)methanediamine
CID 156526915
2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 170013490
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
CID 170112930
3-[(S)-amino-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-6-(trifluoromethyl)phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526722
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C#N)cccc1[C@@H](N)Nc1nnc(C)c2c(F)cc(N3CCN4COCC[C@@H]4C3)cc12.
What is the InChIKey of 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?
The InChIKey is IIJWTXVKJLKPRD-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-15-17(12-27)4-3-5-20(15)24(28)29-25-21-10-19(11-22(26)23(21)16(2)30-31-25)32-7-8-33-14-34-9-6-18(33)13-32/h3-5,10-11,18,24H,6-9,13-14,28H2,1-2H3,(H,29,31)/t18-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 461.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156526761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).