1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide

C22H22FN5O3S — CID 90313270

IUPAC1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-19-11-15(5-6-17(19)16-12-26-22(25)27-13-16)18-3-1-2-4-20(18)32(30,31)28-9-7-14(8-10-28)21(24)29/h1-6,11-14H,7-10H2,(H2,24,29)(H2,25,26,27)
InChIKeyBXZXQNXJFJKAMT-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.42
Rot. Bonds5

About 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide

1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 90313270) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID90313270
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1
InChIInChI=1S/C22H22FN5O3S/c23-19-11-15(5-6-17(19)16-12-26-22(25)27-13-16)18-3-1-2-4-20(18)32(30,31)28-9-7-14(8-10-28)21(24)29/h1-6,11-14H,7-10H2,(H2,24,29)(H2,25,26,27)
InChIKeyBXZXQNXJFJKAMT-UHFFFAOYSA-N
XLogP2.42
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 130431457
2-[6-(2-Aminopyrimidin-5-yl)-5-fluoropyridin-3-yl]-N-tert-butylbenzenesulfonamide
CID 90313798
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-3-(trifluoromethyl)azetidin-3-ol
CID 90314506
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-4-(trifluoromethyl)biphenyl-2-sulfonamide
CID 90312662
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide
CID 90312708
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-N-[(3R)-piperidin-3-yl]biphenyl-2-sulfonamide
CID 90312768
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-[(3S)-2-oxopyrrolidin-3-yl]biphenyl-2-sulfonamide
CID 90312772
5-[2-Fluoro-4-(2-morpholin-4-ylsulfonylphenyl)phenyl]pyrimidin-2-amine
CID 90312782
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 90312796
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90312831
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
CID 90312933

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide (CID 90313270) is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide is NC(=O)C1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is BXZXQNXJFJKAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-19-11-15(5-6-17(19)16-12-26-22(25)27-13-16)18-3-1-2-4-20(18)32(30,31)28-9-7-14(8-10-28)21(24)29/h1-6,11-14H,7-10H2,(H2,24,29)(H2,25,26,27).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide?
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 90313270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).