2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid

C30H31ClFN5O4 — CID 134296837

About 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 134296837) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid
• PubChem CID: 134296837
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid
• SMILES: Cc1nc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O
• InChI: InChI=1S/C30H31ClFN5O4/c1-16-18(27(39)40)14-33-28(34-16)36-9-10-37(30(5,6)15-36)26(38)24-13-23-25(41-24)19(29(2,3)4)12-22(35-23)17-7-8-20(31)21(32)11-17/h7-8,11-14H,9-10,15H2,1-6H3,(H,39,40)
• InChIKey: NHKZUJJNUXGHDB-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 112.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid (CID 134296837) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O.

What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?

The InChIKey is NHKZUJJNUXGHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-16-18(27(39)40)14-33-28(34-16)36-9-10-37(30(5,6)15-36)26(38)24-13-23-25(41-24)19(29(2,3)4)12-22(35-23)17-7-8-20(31)21(32)11-17/h7-8,11-14H,9-10,15H2,1-6H3,(H,39,40).

What are the key properties of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid?

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 580.06 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 134296837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).