4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid

C27H32N4O3S — CID 71003783

About 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid

4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid (PubChem CID 71003783) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71003783
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid
• SMILES: CCC(O)(c1ncc(-c2cc(C)cc(Nc3cc(C4CC4)ccn3)n2)s1)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C27H32N4O3S/c1-3-27(34,20-8-6-18(7-9-20)25(32)33)26-29-15-22(35-26)21-12-16(2)13-24(30-21)31-23-14-19(10-11-28-23)17-4-5-17/h10-15,17-18,20,34H,3-9H2,1-2H3,(H,32,33)(H,28,30,31)
• InChIKey: QGKUQJVDYOJWFD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid (CID 71003783) is 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid is CCC(O)(c1ncc(-c2cc(C)cc(Nc3cc(C4CC4)ccn3)n2)s1)C1CCC(C(=O)O)CC1.

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

The InChIKey is QGKUQJVDYOJWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-3-27(34,20-8-6-18(7-9-20)25(32)33)26-29-15-22(35-26)21-12-16(2)13-24(30-21)31-23-14-19(10-11-28-23)17-4-5-17/h10-15,17-18,20,34H,3-9H2,1-2H3,(H,32,33)(H,28,30,31).

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

4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid has a molecular weight of 492.65 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxypropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71003783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).