tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C29H33FN8O2 — CID 166631894

About tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 166631894) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 166631894
• Molecular Formula: C29H33FN8O2
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.27
• IUPAC Name: tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2nc1C
• InChI: InChI=1S/C29H33FN8O2/c1-18-19(2)34-24-14-21(7-8-23(24)33-18)26-22(30)16-32-27(36-26)35-25-9-6-20(15-31-25)17-37-10-12-38(13-11-37)28(39)40-29(3,4)5/h6-9,14-16H,10-13,17H2,1-5H3,(H,31,32,35,36)
• InChIKey: WMUNSTGTIPMDHX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 166631894) is tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2nc1C.

What is the InChIKey of tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is WMUNSTGTIPMDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-18-19(2)34-24-14-21(7-8-23(24)33-18)26-22(30)16-32-27(36-26)35-25-9-6-20(15-31-25)17-37-10-12-38(13-11-37)28(39)40-29(3,4)5/h6-9,14-16H,10-13,17H2,1-5H3,(H,31,32,35,36).

What are the key properties of tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 544.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 166631894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).