2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C19H23N7S — CID 97271296

About 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 97271296) has the molecular formula C19H23N7S and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
• PubChem CID: 97271296
• Molecular Formula: C19H23N7S
• Molecular Weight: 381.51 g/mol
• Exact Mass: 381.17
• IUPAC Name: 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
• SMILES: CSc1nc(N)cc(N2CCC[C@H](c3nccn3Cc3ccncc3)C2)n1
• InChI: InChI=1S/C19H23N7S/c1-27-19-23-16(20)11-17(24-19)25-9-2-3-15(13-25)18-22-8-10-26(18)12-14-4-6-21-7-5-14/h4-8,10-11,15H,2-3,9,12-13H2,1H3,(H2,20,23,24)/t15-/m0/s1
• InChIKey: XEZFZKDELOPFCG-HNNXBMFYSA-N
• XLogP: 2.80
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The IUPAC name of 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 97271296) is 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is CSc1nc(N)cc(N2CCC[C@H](c3nccn3Cc3ccncc3)C2)n1.

What is the InChIKey of 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The InChIKey is XEZFZKDELOPFCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N7S/c1-27-19-23-16(20)11-17(24-19)25-9-2-3-15(13-25)18-22-8-10-26(18)12-14-4-6-21-7-5-14/h4-8,10-11,15H,2-3,9,12-13H2,1H3,(H2,20,23,24)/t15-/m0/s1.

What are the key properties of 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 381.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-6-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 97271296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).