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

C21H20FN5O2S — CID 90313271

IUPAC5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@@H]4C[C@H]3CN4)cc2F)cn1
InChIInChI=1S/C21H20FN5O2S/c22-18-7-13(5-6-17(18)19-10-26-21(23)11-25-19)16-3-1-2-4-20(16)30(28,29)27-12-14-8-15(27)9-24-14/h1-7,10-11,14-15,24H,8-9,12H2,(H2,23,26)/t14-,15-/m0/s1
InChIKeyRRZCBBSRNPCQIB-GJZGRUSLSA-N
MW425.49 g/mol
LogP2.27
Rot. Bonds4

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

5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine (PubChem CID 90313271) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
PubChem CID90313271
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@@H]4C[C@H]3CN4)cc2F)cn1
InChIInChI=1S/C21H20FN5O2S/c22-18-7-13(5-6-17(18)19-10-26-21(23)11-25-19)16-3-1-2-4-20(16)30(28,29)27-12-14-8-15(27)9-24-14/h1-7,10-11,14-15,24H,8-9,12H2,(H2,23,26)/t14-,15-/m0/s1
InChIKeyRRZCBBSRNPCQIB-GJZGRUSLSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
The IUPAC name of 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine (CID 90313271) is 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
The canonical SMILES for 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@@H]4C[C@H]3CN4)cc2F)cn1.
What is the InChIKey of 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
The InChIKey is RRZCBBSRNPCQIB-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c22-18-7-13(5-6-17(18)19-10-26-21(23)11-25-19)16-3-1-2-4-20(16)30(28,29)27-12-14-8-15(27)9-24-14/h1-7,10-11,14-15,24H,8-9,12H2,(H2,23,26)/t14-,15-/m0/s1.
What are the key properties of 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine?
5-[4-[2-[[(1S,4S)-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 5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine is sourced from PubChem (CID 90313271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).