5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C28H28N4O4S — CID 70978046

About 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978046) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• PubChem CID: 70978046
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• SMILES: Cc1cc(Nc2cc(OC(C)C)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
• InChI: InChI=1S/C28H28N4O4S/c1-16(2)36-20-8-10-29-24(14-20)32-25-12-17(3)11-22(31-25)23-15-30-27(37-23)28(35)9-4-5-18-13-19(26(33)34)6-7-21(18)28/h6-8,10-16,35H,4-5,9H2,1-3H3,(H,33,34)(H,29,31,32)
• InChIKey: IKMKOZQJZDXAFK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978046) is 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

What is the SMILES notation for 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The canonical SMILES for 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(OC(C)C)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.

What is the InChIKey of 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The InChIKey is IKMKOZQJZDXAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-16(2)36-20-8-10-29-24(14-20)32-25-12-17(3)11-22(31-25)23-15-30-27(37-23)28(35)9-4-5-18-13-19(26(33)34)6-7-21(18)28/h6-8,10-16,35H,4-5,9H2,1-3H3,(H,33,34)(H,29,31,32).

What are the key properties of 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 516.62 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70978046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).