[4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone

C18H22FN5O3S — CID 10431521

IUPAC[4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIInChI=1S/C18H22FN5O3S/c1-2-28(26,27)24-9-7-12(8-10-24)22-18-21-11-14(17(20)23-18)16(25)13-5-3-4-6-15(13)19/h3-6,11-12H,2,7-10H2,1H3,(H3,20,21,22,23)
InChIKeyFLUFOPBQYKZELF-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.65
Rot. Bonds6

About [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone

[4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone (PubChem CID 10431521) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone
PubChem CID10431521
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name[4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIInChI=1S/C18H22FN5O3S/c1-2-28(26,27)24-9-7-12(8-10-24)22-18-21-11-14(17(20)23-18)16(25)13-5-3-4-6-15(13)19/h3-6,11-12H,2,7-10H2,1H3,(H3,20,21,22,23)
InChIKeyFLUFOPBQYKZELF-UHFFFAOYSA-N
XLogP1.65
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone (CID 10431521) is [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone is CCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1.
What is the InChIKey of [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone?
The InChIKey is FLUFOPBQYKZELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-2-28(26,27)24-9-7-12(8-10-24)22-18-21-11-14(17(20)23-18)16(25)13-5-3-4-6-15(13)19/h3-6,11-12H,2,7-10H2,1H3,(H3,20,21,22,23).
What are the key properties of [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone?
[4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone has a molecular weight of 407.47 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 10431521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).