2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide

C22H24FN5O2S — CID 90312768

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide
SMILESCN([C@@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H24FN5O2S/c1-28(17-5-4-10-25-14-17)31(29,30)21-7-3-2-6-19(21)15-8-9-18(20(23)11-15)16-12-26-22(24)27-13-16/h2-3,6-9,11-13,17,25H,4-5,10,14H2,1H3,(H2,24,26,27)/t17-/m1/s1
InChIKeyAYBRRIOKEYLGKW-QGZVFWFLSA-N
MW441.53 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide (PubChem CID 90312768) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide
PubChem CID90312768
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide
SMILESCN([C@@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H24FN5O2S/c1-28(17-5-4-10-25-14-17)31(29,30)21-7-3-2-6-19(21)15-8-9-18(20(23)11-15)16-12-26-22(24)27-13-16/h2-3,6-9,11-13,17,25H,4-5,10,14H2,1H3,(H2,24,26,27)/t17-/m1/s1
InChIKeyAYBRRIOKEYLGKW-QGZVFWFLSA-N
XLogP2.90
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide
CID 118716401
2-(5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 70685609
N-[1-(4-phenylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 145983234
N-tert-butyl-2-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluorophenyl]benzenesulfonamide
CID 90313567
2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3-yl]-N-tert-butylbenzenesulfonamide
CID 90313798
5-{3-Fluoro-2''-[(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl]biphenyl-4-yl}pyrazin-2-amine
CID 90314130
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-3-(trifluoromethyl)azetidin-3-ol
CID 90314506
{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-(4-trifluoromethyl-phenyl)-amine
CID 44353890
(4-Butyl-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353891
{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-p-tolyl-amine
CID 44353967
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzenesulfonamide
CID 44353995
Phenyl-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44354000

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide (CID 90312768) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide is CN([C@@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide?
The InChIKey is AYBRRIOKEYLGKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-28(17-5-4-10-25-14-17)31(29,30)21-7-3-2-6-19(21)15-8-9-18(20(23)11-15)16-12-26-22(24)27-13-16/h2-3,6-9,11-13,17,25H,4-5,10,14H2,1H3,(H2,24,26,27)/t17-/m1/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 90312768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).