4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

C22H32FN7O4S — CID 91381147

IUPAC4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
SMILESCc1ncc(-c2nc(NC3CCN(S(=O)(=O)C4CCN(C(=O)O)CC4)CC3)ncc2F)n1C(C)C
InChIInChI=1S/C22H32FN7O4S/c1-14(2)30-15(3)24-13-19(30)20-18(23)12-25-21(27-20)26-16-4-10-29(11-5-16)35(33,34)17-6-8-28(9-7-17)22(31)32/h12-14,16-17H,4-11H2,1-3H3,(H,31,32)(H,25,26,27)
InChIKeyZZZZIAHLUGIWNP-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.72
Rot. Bonds6

About 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid

4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 91381147) has the molecular formula C22H32FN7O4S and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
PubChem CID91381147
Molecular FormulaC22H32FN7O4S
Molecular Weight509.61 g/mol
Exact Mass509.22
IUPAC Name4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
SMILESCc1ncc(-c2nc(NC3CCN(S(=O)(=O)C4CCN(C(=O)O)CC4)CC3)ncc2F)n1C(C)C
InChIInChI=1S/C22H32FN7O4S/c1-14(2)30-15(3)24-13-19(30)20-18(23)12-25-21(27-20)26-16-4-10-29(11-5-16)35(33,34)17-6-8-28(9-7-17)22(31)32/h12-14,16-17H,4-11H2,1-3H3,(H,31,32)(H,25,26,27)
InChIKeyZZZZIAHLUGIWNP-UHFFFAOYSA-N
XLogP2.72
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid (CID 91381147) is 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is Cc1ncc(-c2nc(NC3CCN(S(=O)(=O)C4CCN(C(=O)O)CC4)CC3)ncc2F)n1C(C)C.
What is the InChIKey of 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
The InChIKey is ZZZZIAHLUGIWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O4S/c1-14(2)30-15(3)24-13-19(30)20-18(23)12-25-21(27-20)26-16-4-10-29(11-5-16)35(33,34)17-6-8-28(9-7-17)22(31)32/h12-14,16-17H,4-11H2,1-3H3,(H,31,32)(H,25,26,27).
What are the key properties of 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid?
4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 509.61 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 91381147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).