2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine

C54H62F2N12O4S — CID 158085254

IUPAC2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine
SMILESC.CN(C)C1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1)c1ccccc1
InChIInChI=1S/C26H27FN6O.C19H20FN5O3S.C8H11N.CH4/c1-17(18-7-5-4-6-8-18)29-26-28-14-13-22(30-26)24-23(19-9-11-20(27)12-10-19)25(34)33-16-21(31(2)3)15-32(24)33;1-23(2)14-10-24-17(15-8-9-21-19(22-15)29(3,27)28)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12;1-7(9)8-5-3-2-4-6-8;/h4-14,17,21H,15-16H2,1-3H3,(H,28,29,30);4-9,14H,10-11H2,1-3H3;2-7H,9H2,1H3;1H4/t17-,21?;;7-;/m0.0./s1
InChIKeyFNKYNZDWTAUNTP-AYMAUVDASA-N
MW1013.23 g/mol
LogP7.63
Rot. Bonds11

About 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine

2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine (PubChem CID 158085254) has the molecular formula C54H62F2N12O4S and a molecular weight of 1013.23 g/mol. Its IUPAC name is 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine
PubChem CID158085254
Molecular FormulaC54H62F2N12O4S
Molecular Weight1013.23 g/mol
Exact Mass1012.47
IUPAC Name2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine
SMILESC.CN(C)C1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1)c1ccccc1
InChIInChI=1S/C26H27FN6O.C19H20FN5O3S.C8H11N.CH4/c1-17(18-7-5-4-6-8-18)29-26-28-14-13-22(30-26)24-23(19-9-11-20(27)12-10-19)25(34)33-16-21(31(2)3)15-32(24)33;1-23(2)14-10-24-17(15-8-9-21-19(22-15)29(3,27)28)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12;1-7(9)8-5-3-2-4-6-8;/h4-14,17,21H,15-16H2,1-3H3,(H,28,29,30);4-9,14H,10-11H2,1-3H3;2-7H,9H2,1H3;1H4/t17-,21?;;7-;/m0.0./s1
InChIKeyFNKYNZDWTAUNTP-AYMAUVDASA-N
XLogP7.63
TPSA184.09 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.23
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine with MolForge

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Related Compounds

4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 159323811
bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)
CID 160767844
bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
CID 161191336
4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 162424582
CID 160648200
CID 160648200
4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22675213
7-[2-(2-cyclopropylhydrazinyl)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 91397257
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
4-[4-(4-fluorophenyl)-2-pyridin-4-yl-1,3-oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515969
4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
CID 163562723

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine?
The IUPAC name of 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine (CID 158085254) is 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine.
What is the SMILES notation for 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine?
The canonical SMILES for 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine is C.CN(C)C1Cn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)c(=O)n2C1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(N(C)C)C3)n1)c1ccccc1.
What is the InChIKey of 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine?
The InChIKey is FNKYNZDWTAUNTP-AYMAUVDASA-N. The full InChI is InChI=1S/C26H27FN6O.C19H20FN5O3S.C8H11N.CH4/c1-17(18-7-5-4-6-8-18)29-26-28-14-13-22(30-26)24-23(19-9-11-20(27)12-10-19)25(34)33-16-21(31(2)3)15-32(24)33;1-23(2)14-10-24-17(15-8-9-21-19(22-15)29(3,27)28)16(18(26)25(24)11-14)12-4-6-13(20)7-5-12;1-7(9)8-5-3-2-4-6-8;/h4-14,17,21H,15-16H2,1-3H3,(H,28,29,30);4-9,14H,10-11H2,1-3H3;2-7H,9H2,1H3;1H4/t17-,21?;;7-;/m0.0./s1.
What are the key properties of 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine?
2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine has a molecular weight of 1013.23 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine is sourced from PubChem (CID 158085254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).