(3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H28F3N5O4S — CID 87094077

IUPAC(3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nccs2)nc(N2C[C@H](C(=O)O)C[C@H](C3CCCCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O2S.C2HF3O2/c1-13-9-17(24-20-21-7-8-28-20)23-19(22-13)25-11-15(10-16(12-25)18(26)27)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h7-9,14-16H,2-6,10-12H2,1H3,(H,26,27)(H,21,22,23,24);(H,6,7)/t15-,16+;/m0./s1
InChIKeyJAQPZLDAZICUNB-IDVLALEDSA-N
MW515.56 g/mol
LogP4.73
Rot. Bonds5

About (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 87094077) has the molecular formula C22H28F3N5O4S and a molecular weight of 515.56 g/mol. Its IUPAC name is (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID87094077
Molecular FormulaC22H28F3N5O4S
Molecular Weight515.56 g/mol
Exact Mass515.18
IUPAC Name(3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nccs2)nc(N2C[C@H](C(=O)O)C[C@H](C3CCCCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O2S.C2HF3O2/c1-13-9-17(24-20-21-7-8-28-20)23-19(22-13)25-11-15(10-16(12-25)18(26)27)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h7-9,14-16H,2-6,10-12H2,1H3,(H,26,27)(H,21,22,23,24);(H,6,7)/t15-,16+;/m0./s1
InChIKeyJAQPZLDAZICUNB-IDVLALEDSA-N
XLogP4.73
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87094077) is (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cc(Nc2nccs2)nc(N2C[C@H](C(=O)O)C[C@H](C3CCCCC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JAQPZLDAZICUNB-IDVLALEDSA-N. The full InChI is InChI=1S/C20H27N5O2S.C2HF3O2/c1-13-9-17(24-20-21-7-8-28-20)23-19(22-13)25-11-15(10-16(12-25)18(26)27)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h7-9,14-16H,2-6,10-12H2,1H3,(H,26,27)(H,21,22,23,24);(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 515.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87094077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).