8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane

C22H24N6S — CID 161091361

About 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane

8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane (PubChem CID 161091361) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane
• PubChem CID: 161091361
• Molecular Formula: C22H24N6S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.18
• IUPAC Name: 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane
• SMILES: Cc1ccc(-c2cc(NC[C@@H](C)c3cccc4ccc(N)nc34)ncn2)cn1.S
• InChI: InChI=1S/C22H22N6.H2S/c1-14(18-5-3-4-16-8-9-20(23)28-22(16)18)11-25-21-10-19(26-13-27-21)17-7-6-15(2)24-12-17;/h3-10,12-14H,11H2,1-2H3,(H2,23,28)(H,25,26,27);1H2/t14-;/m1./s1
• InChIKey: UHFJPNJLAGCENP-PFEQFJNWSA-N
• XLogP: 4.31
• TPSA: 89.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane?

The IUPAC name of 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane (CID 161091361) is 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane.

What is the SMILES notation for 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane?

The canonical SMILES for 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane is Cc1ccc(-c2cc(NC[C@@H](C)c3cccc4ccc(N)nc34)ncn2)cn1.S.

What is the InChIKey of 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane?

The InChIKey is UHFJPNJLAGCENP-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H22N6.H2S/c1-14(18-5-3-4-16-8-9-20(23)28-22(16)18)11-25-21-10-19(26-13-27-21)17-7-6-15(2)24-12-17;/h3-10,12-14H,11H2,1-2H3,(H2,23,28)(H,25,26,27);1H2/t14-;/m1./s1.

What are the key properties of 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane?

8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane has a molecular weight of 404.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinolin-2-amine;sulfane is sourced from PubChem (CID 161091361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).