4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride

C26H32ClFN8O3S — CID 11556138

IUPAC4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride
SMILESCc1ncc(S(=O)(=O)N2CCC(Nc3nccc(-c4cn(C(C)C)c(=O)n4-c4ccc(F)cc4)n3)CC2)n1C.Cl
InChIInChI=1S/C26H31FN8O3S.ClH/c1-17(2)34-16-23(35(26(34)36)21-7-5-19(27)6-8-21)22-9-12-28-25(31-22)30-20-10-13-33(14-11-20)39(37,38)24-15-29-18(3)32(24)4;/h5-9,12,15-17,20H,10-11,13-14H2,1-4H3,(H,28,30,31);1H
InChIKeyHRGPDTZMZZQKMX-UHFFFAOYSA-N
MW591.11 g/mol
LogP3.54
Rot. Bonds7

About 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride

4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride (PubChem CID 11556138) has the molecular formula C26H32ClFN8O3S and a molecular weight of 591.11 g/mol. Its IUPAC name is 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride
PubChem CID11556138
Molecular FormulaC26H32ClFN8O3S
Molecular Weight591.11 g/mol
Exact Mass590.20
IUPAC Name4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride
SMILESCc1ncc(S(=O)(=O)N2CCC(Nc3nccc(-c4cn(C(C)C)c(=O)n4-c4ccc(F)cc4)n3)CC2)n1C.Cl
InChIInChI=1S/C26H31FN8O3S.ClH/c1-17(2)34-16-23(35(26(34)36)21-7-5-19(27)6-8-21)22-9-12-28-25(31-22)30-20-10-13-33(14-11-20)39(37,38)24-15-29-18(3)32(24)4;/h5-9,12,15-17,20H,10-11,13-14H2,1-4H3,(H,28,30,31);1H
InChIKeyHRGPDTZMZZQKMX-UHFFFAOYSA-N
XLogP3.54
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride?
The IUPAC name of 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride (CID 11556138) is 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride.
What is the SMILES notation for 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride?
The canonical SMILES for 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride is Cc1ncc(S(=O)(=O)N2CCC(Nc3nccc(-c4cn(C(C)C)c(=O)n4-c4ccc(F)cc4)n3)CC2)n1C.Cl.
What is the InChIKey of 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride?
The InChIKey is HRGPDTZMZZQKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O3S.ClH/c1-17(2)34-16-23(35(26(34)36)21-7-5-19(27)6-8-21)22-9-12-28-25(31-22)30-20-10-13-33(14-11-20)39(37,38)24-15-29-18(3)32(24)4;/h5-9,12,15-17,20H,10-11,13-14H2,1-4H3,(H,28,30,31);1H.
What are the key properties of 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride?
4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride has a molecular weight of 591.11 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2,3-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-(4-fluorophenyl)-1-propan-2-ylimidazol-2-one;hydrochloride is sourced from PubChem (CID 11556138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).