4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C24H30N6O4S — CID 140561170

IUPAC4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C24H30N6O4S/c1-35(33,34)18-10-13-29(14-11-18)20-3-2-4-21-19(20)15-26-30(21)22-9-12-25-24(28-22)27-17-7-5-16(6-8-17)23(31)32/h2-4,9,12,15-18H,5-8,10-11,13-14H2,1H3,(H,31,32)(H,25,27,28)
InChIKeyXXBSJJRAVHENJG-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.88
Rot. Bonds6

About 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 140561170) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID140561170
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C24H30N6O4S/c1-35(33,34)18-10-13-29(14-11-18)20-3-2-4-21-19(20)15-26-30(21)22-9-12-25-24(28-22)27-17-7-5-16(6-8-17)23(31)32/h2-4,9,12,15-18H,5-8,10-11,13-14H2,1H3,(H,31,32)(H,25,27,28)
InChIKeyXXBSJJRAVHENJG-UHFFFAOYSA-N
XLogP2.88
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 140561170) is 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is CS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1.
What is the InChIKey of 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XXBSJJRAVHENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-35(33,34)18-10-13-29(14-11-18)20-3-2-4-21-19(20)15-26-30(21)22-9-12-25-24(28-22)27-17-7-5-16(6-8-17)23(31)32/h2-4,9,12,15-18H,5-8,10-11,13-14H2,1H3,(H,31,32)(H,25,27,28).
What are the key properties of 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 498.61 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140561170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).