3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine

C24H26ClF3N6 — CID 160591234

About 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine

3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine (PubChem CID 160591234) has the molecular formula C24H26ClF3N6 and a molecular weight of 490.96 g/mol. Its IUPAC name is 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine.

Molecular Properties

• Compound Name: 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine
• PubChem CID: 160591234
• Molecular Formula: C24H26ClF3N6
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.19
• IUPAC Name: 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine
• SMILES: CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1ncc(Nc2ccncn2)cc1Cl
• InChI: InChI=1S/C24H26ClF3N6/c1-34(2)21-11-16(15-4-3-5-17(10-15)24(26,27)28)6-7-20(21)33-23-19(25)12-18(13-30-23)32-22-8-9-29-14-31-22/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,30,33)(H,29,31,32)/t16-,20-,21-/m0/s1
• InChIKey: NLRYXALSKLHANX-NDXORKPFSA-N
• XLogP: 5.97
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine?

The IUPAC name of 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine (CID 160591234) is 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine.

What is the SMILES notation for 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine?

The canonical SMILES for 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1ncc(Nc2ccncn2)cc1Cl.

What is the InChIKey of 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine?

The InChIKey is NLRYXALSKLHANX-NDXORKPFSA-N. The full InChI is InChI=1S/C24H26ClF3N6/c1-34(2)21-11-16(15-4-3-5-17(10-15)24(26,27)28)6-7-20(21)33-23-19(25)12-18(13-30-23)32-22-8-9-29-14-31-22/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,30,33)(H,29,31,32)/t16-,20-,21-/m0/s1.

What are the key properties of 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine?

3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine has a molecular weight of 490.96 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine is sourced from PubChem (CID 160591234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).