tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C28H32N8O3 — CID 129245470

About tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245470) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129245470
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc6c5COC6)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C28H32N8O3/c1-28(2,3)39-27(37)36-10-8-35(9-11-36)14-18-6-7-29-24(12-18)34-26-32-21-5-4-19(13-22(21)33-26)25-20-15-38-16-23(20)30-17-31-25/h4-7,12-13,17H,8-11,14-16H2,1-3H3,(H2,29,32,33,34)
• InChIKey: BKFVWKLRAAWMIB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245470) is tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc6c5COC6)cc4[nH]3)c2)CC1.

What is the InChIKey of tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is BKFVWKLRAAWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-28(2,3)39-27(37)36-10-8-35(9-11-36)14-18-6-7-29-24(12-18)34-26-32-21-5-4-19(13-22(21)33-26)25-20-15-38-16-23(20)30-17-31-25/h4-7,12-13,17H,8-11,14-16H2,1-3H3,(H2,29,32,33,34).

What are the key properties of tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).