[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone

C28H29ClFN5O2 — CID 134296792

About [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 134296792) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone
• PubChem CID: 134296792
• Molecular Formula: C28H29ClFN5O2
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.20
• IUPAC Name: [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccncn4)CC3(C)C)oc12
• InChI: InChI=1S/C28H29ClFN5O2/c1-27(2,3)18-13-21(17-6-7-19(29)20(30)12-17)33-22-14-23(37-25(18)22)26(36)35-11-10-34(15-28(35,4)5)24-8-9-31-16-32-24/h6-9,12-14,16H,10-11,15H2,1-5H3
• InChIKey: ZJZMCRIZHSVVGP-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 75.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone?

The IUPAC name of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone (CID 134296792) is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone?

The canonical SMILES for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccncn4)CC3(C)C)oc12.

What is the InChIKey of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone?

The InChIKey is ZJZMCRIZHSVVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-27(2,3)18-13-21(17-6-7-19(29)20(30)12-17)33-22-14-23(37-25(18)22)26(36)35-11-10-34(15-28(35,4)5)24-8-9-31-16-32-24/h6-9,12-14,16H,10-11,15H2,1-5H3.

What are the key properties of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone?

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 522.02 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 134296792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).