[4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

C23H28FN7O4S — CID 58777591

IUPAC[4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)nc1N
InChIInChI=1S/C23H28FN7O4S/c1-13-21(14(2)30(3)29-13)36(33,34)31-9-7-16(8-10-31)27-23-26-12-18(22(25)28-23)20(32)17-11-15(24)5-6-19(17)35-4/h5-6,11-12,16H,7-10H2,1-4H3,(H3,25,26,27,28)
InChIKeyMUEWGEMABGXXQF-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.05
Rot. Bonds7

About [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

[4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 58777591) has the molecular formula C23H28FN7O4S and a molecular weight of 517.59 g/mol. Its IUPAC name is [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID58777591
Molecular FormulaC23H28FN7O4S
Molecular Weight517.59 g/mol
Exact Mass517.19
IUPAC Name[4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)nc1N
InChIInChI=1S/C23H28FN7O4S/c1-13-21(14(2)30(3)29-13)36(33,34)31-9-7-16(8-10-31)27-23-26-12-18(22(25)28-23)20(32)17-11-15(24)5-6-19(17)35-4/h5-6,11-12,16H,7-10H2,1-4H3,(H3,25,26,27,28)
InChIKeyMUEWGEMABGXXQF-UHFFFAOYSA-N
XLogP2.05
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 58777591) is [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)nc1N.
What is the InChIKey of [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is MUEWGEMABGXXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O4S/c1-13-21(14(2)30(3)29-13)36(33,34)31-9-7-16(8-10-31)27-23-26-12-18(22(25)28-23)20(32)17-11-15(24)5-6-19(17)35-4/h5-6,11-12,16H,7-10H2,1-4H3,(H3,25,26,27,28).
What are the key properties of [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 517.59 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 58777591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).