[1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea

C23H25FN6O3S — CID 90313760

IUPAC[1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1
InChIInChI=1S/C23H25FN6O3S/c24-20-11-15(5-6-19(20)21-12-28-22(25)13-27-21)18-4-2-1-3-16(18)14-34(32,33)30-9-7-17(8-10-30)29-23(26)31/h1-6,11-13,17H,7-10,14H2,(H2,25,28)(H3,26,29,31)
InChIKeyFDGGEAMZLQWJFV-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.49
Rot. Bonds6

About [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea

[1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea (PubChem CID 90313760) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name[1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea
PubChem CID90313760
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name[1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1
InChIInChI=1S/C23H25FN6O3S/c24-20-11-15(5-6-19(20)21-12-28-22(25)13-27-21)18-4-2-1-3-16(18)14-34(32,33)30-9-7-17(8-10-30)29-23(26)31/h1-6,11-13,17H,7-10,14H2,(H2,25,28)(H3,26,29,31)
InChIKeyFDGGEAMZLQWJFV-UHFFFAOYSA-N
XLogP2.49
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride
CID 118598454
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-N-ethylmethanesulfonamide
CID 90313025
S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
CID 131733122
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidine-3,4-diol
CID 90314151
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide
CID 90312981
5-[2-fluoro-4-[2-(pyrimidin-2-ylsulfinylmethyl)phenyl]phenyl]pyrazin-2-amine
CID 137396074
N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]benzenesulfonamide
CID 90313395
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S)-2-hydroxy-1H-inden-1-yl]benzenesulfonamide
CID 130368214
2-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanol
CID 90329838
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-[2-fluoro-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]pyrazin-2-amine
CID 90314130

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea?
The IUPAC name of [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea (CID 90313760) is [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea.
What is the SMILES notation for [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea?
The canonical SMILES for [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea is NC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1.
What is the InChIKey of [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea?
The InChIKey is FDGGEAMZLQWJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c24-20-11-15(5-6-19(20)21-12-28-22(25)13-27-21)18-4-2-1-3-16(18)14-34(32,33)30-9-7-17(8-10-30)29-23(26)31/h1-6,11-13,17H,7-10,14H2,(H2,25,28)(H3,26,29,31).
What are the key properties of [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea?
[1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea has a molecular weight of 484.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea is sourced from PubChem (CID 90313760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).