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

C31H41N5O4 — CID 134296791

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

4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid (PubChem CID 134296791) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid
• PubChem CID: 134296791
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid
• SMILES: CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5ccnc(C(=O)O)n5)CC4(C)C)cc3n2)CC1
• InChI: InChI=1S/C31H41N5O4/c1-29(2,3)20-16-21(19-8-11-30(4,5)12-9-19)33-22-17-23(40-25(20)22)27(37)36-15-14-35(18-31(36,6)7)24-10-13-32-26(34-24)28(38)39/h10,13,16-17,19H,8-9,11-12,14-15,18H2,1-7H3,(H,38,39)
• InChIKey: JQHVKWAQZAOWIL-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 112.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid (CID 134296791) is 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid.

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

The canonical SMILES for 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5ccnc(C(=O)O)n5)CC4(C)C)cc3n2)CC1.

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

The InChIKey is JQHVKWAQZAOWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-29(2,3)20-16-21(19-8-11-30(4,5)12-9-19)33-22-17-23(40-25(20)22)27(37)36-15-14-35(18-31(36,6)7)24-10-13-32-26(34-24)28(38)39/h10,13,16-17,19H,8-9,11-12,14-15,18H2,1-7H3,(H,38,39).

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

4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134296791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).