1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C26H25F3N8O2 — CID 129261842

About 1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261842) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129261842
• Molecular Formula: C26H25F3N8O2
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc6c5COC6)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C26H25F3N8O2/c27-26(28,29)11-23(38)37-7-5-36(6-8-37)12-16-3-4-30-22(9-16)35-25-33-19-2-1-17(10-20(19)34-25)24-18-13-39-14-21(18)31-15-32-24/h1-4,9-10,15H,5-8,11-14H2,(H2,30,33,34,35)
• InChIKey: FXZVRTRHGZYHIK-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261842) is 1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

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

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

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

The InChIKey is FXZVRTRHGZYHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c27-26(28,29)11-23(38)37-7-5-36(6-8-37)12-16-3-4-30-22(9-16)35-25-33-19-2-1-17(10-20(19)34-25)24-18-13-39-14-21(18)31-15-32-24/h1-4,9-10,15H,5-8,11-14H2,(H2,30,33,34,35).

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

1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 538.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[6-(5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).