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

C19H24FN5O3S — CID 10454868

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone
SMILESCCc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C19H24FN5O3S/c1-3-12-4-5-13(20)10-15(12)17(26)16-11-22-19(24-18(16)21)23-14-6-8-25(9-7-14)29(2,27)28/h4-5,10-11,14H,3,6-9H2,1-2H3,(H3,21,22,23,24)
InChIKeyWJRVIPIXDKUNOB-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.83
Rot. Bonds6

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

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone (PubChem CID 10454868) has the molecular formula C19H24FN5O3S and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone
PubChem CID10454868
Molecular FormulaC19H24FN5O3S
Molecular Weight421.50 g/mol
Exact Mass421.16
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone
SMILESCCc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C19H24FN5O3S/c1-3-12-4-5-13(20)10-15(12)17(26)16-11-22-19(24-18(16)21)23-14-6-8-25(9-7-14)29(2,27)28/h4-5,10-11,14H,3,6-9H2,1-2H3,(H3,21,22,23,24)
InChIKeyWJRVIPIXDKUNOB-UHFFFAOYSA-N
XLogP1.83
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.83
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-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone (CID 10454868) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone is CCc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone?
The InChIKey is WJRVIPIXDKUNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3S/c1-3-12-4-5-13(20)10-15(12)17(26)16-11-22-19(24-18(16)21)23-14-6-8-25(9-7-14)29(2,27)28/h4-5,10-11,14H,3,6-9H2,1-2H3,(H3,21,22,23,24).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone has a molecular weight of 421.50 g/mol, XLogP of 1.83, 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-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethyl-5-fluorophenyl)methanone is sourced from PubChem (CID 10454868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).