1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone

C22H22FN5O3S — CID 90314426

IUPAC1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1
InChIInChI=1S/C22H22FN5O3S/c1-14(29)28-9-6-17(7-10-28)32(30,31)21-19(3-2-8-25-21)15-4-5-18(20(23)11-15)16-12-26-22(24)27-13-16/h2-5,8,11-13,17H,6-7,9-10H2,1H3,(H2,24,26,27)
InChIKeyUXIKTZYYQAJIHD-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.71
Rot. Bonds4

About 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone

1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone (PubChem CID 90314426) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone
PubChem CID90314426
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1
InChIInChI=1S/C22H22FN5O3S/c1-14(29)28-9-6-17(7-10-28)32(30,31)21-19(3-2-8-25-21)15-4-5-18(20(23)11-15)16-12-26-22(24)27-13-16/h2-5,8,11-13,17H,6-7,9-10H2,1H3,(H2,24,26,27)
InChIKeyUXIKTZYYQAJIHD-UHFFFAOYSA-N
XLogP2.71
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

5-(2-Fluoro-4-{2-[(1-methylethyl)sulfonyl]pyridin-3-yl}phenyl)pyrimidin-2-amine
CID 90312419
5-[2-Fluoro-4-[2-(oxan-4-ylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
CID 90312588
5-[2-Fluoro-4-[2-(3-methoxypropylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
CID 90312635
5-[4-(2-Cyclopentylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313220
5-[4-(2-Butan-2-ylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313358
5-[4-(2-Cyclopropylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313378
5-[4-(2-Cyclobutylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313384
5-[4-[2-(1,1-Dioxothian-4-yl)sulfonyl-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90313443
5-[4-(2-Tert-butylsulfonyl-3-pyridinyl)-2-fluorophenyl]pyrimidin-2-amine
CID 90313447
5-[2-Fluoro-4-(2-pyrrolidin-3-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine
CID 90313572
1-[4-[[3-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone
CID 90313699
5-[2-Fluoro-4-[2-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
CID 90313947

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone (CID 90314426) is 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
The InChIKey is UXIKTZYYQAJIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-14(29)28-9-6-17(7-10-28)32(30,31)21-19(3-2-8-25-21)15-4-5-18(20(23)11-15)16-12-26-22(24)27-13-16/h2-5,8,11-13,17H,6-7,9-10H2,1H3,(H2,24,26,27).
What are the key properties of 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone has a molecular weight of 455.52 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90314426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).