3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine

C21H20FN5O2S — CID 122525602

IUPAC3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
SMILESNc1nccnc1-c1ccc(-c2ccccc2S(=O)(=O)N2C[C@H]3C[C@@H]2CN3)cc1F
InChIInChI=1S/C21H20FN5O2S/c22-18-9-13(5-6-17(18)20-21(23)25-8-7-24-20)16-3-1-2-4-19(16)30(28,29)27-12-14-10-15(27)11-26-14/h1-9,14-15,26H,10-12H2,(H2,23,25)/t14-,15-/m1/s1
InChIKeySCPZWAZHZXLWKR-HUUCEWRRSA-N
MW425.49 g/mol
LogP2.27
Rot. Bonds4

About 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine

3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine (PubChem CID 122525602) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
PubChem CID122525602
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
SMILESNc1nccnc1-c1ccc(-c2ccccc2S(=O)(=O)N2C[C@H]3C[C@@H]2CN3)cc1F
InChIInChI=1S/C21H20FN5O2S/c22-18-9-13(5-6-17(18)20-21(23)25-8-7-24-20)16-3-1-2-4-19(16)30(28,29)27-12-14-10-15(27)11-26-14/h1-9,14-15,26H,10-12H2,(H2,23,25)/t14-,15-/m1/s1
InChIKeySCPZWAZHZXLWKR-HUUCEWRRSA-N
XLogP2.27
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
CID 90313271
5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
CID 134231964
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidine-3,4-diol
CID 90314151
5-[2-fluoro-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]pyridin-2-amine
CID 90312983
5-[2-fluoro-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]pyrazin-2-amine
CID 90314130
5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine
CID 118606086
(1R,4R)-2-naphthalen-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 58845145
(1S,4S)-2-naphthalen-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 131855852
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 90312190
(3S)-1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonyl-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 137395964
5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine
CID 90313609
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide
CID 90312981

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
The IUPAC name of 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine (CID 122525602) is 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
The canonical SMILES for 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine is Nc1nccnc1-c1ccc(-c2ccccc2S(=O)(=O)N2C[C@H]3C[C@@H]2CN3)cc1F.
What is the InChIKey of 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
The InChIKey is SCPZWAZHZXLWKR-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c22-18-9-13(5-6-17(18)20-21(23)25-8-7-24-20)16-3-1-2-4-19(16)30(28,29)27-12-14-10-15(27)11-26-14/h1-9,14-15,26H,10-12H2,(H2,23,25)/t14-,15-/m1/s1.
What are the key properties of 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine has a molecular weight of 425.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine is sourced from PubChem (CID 122525602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).