2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid

C23H27N5O2S — CID 58706686

About 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid

2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid (PubChem CID 58706686) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid
• PubChem CID: 58706686
• Molecular Formula: C23H27N5O2S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.19
• IUPAC Name: 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid
• SMILES: Cc1ccnc(Nc2cccc(-c3cnc(N(C)C4CCC(CC(=O)O)CC4)s3)n2)c1
• InChI: InChI=1S/C23H27N5O2S/c1-15-10-11-24-21(12-15)27-20-5-3-4-18(26-20)19-14-25-23(31-19)28(2)17-8-6-16(7-9-17)13-22(29)30/h3-5,10-12,14,16-17H,6-9,13H2,1-2H3,(H,29,30)(H,24,26,27)
• InChIKey: ISPWGAXUNVIVIT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid (CID 58706686) is 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid is Cc1ccnc(Nc2cccc(-c3cnc(N(C)C4CCC(CC(=O)O)CC4)s3)n2)c1.

What is the InChIKey of 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid?

The InChIKey is ISPWGAXUNVIVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15-10-11-24-21(12-15)27-20-5-3-4-18(26-20)19-14-25-23(31-19)28(2)17-8-6-16(7-9-17)13-22(29)30/h3-5,10-12,14,16-17H,6-9,13H2,1-2H3,(H,29,30)(H,24,26,27).

What are the key properties of 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid?

2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid has a molecular weight of 437.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 58706686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).