2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide

C27H34N8O4 — CID 70146748

About 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide

2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide (PubChem CID 70146748) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
• PubChem CID: 70146748
• Molecular Formula: C27H34N8O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
• SMILES: CCCNC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)CC1C(=O)NCC1=COC2=CCOC2=C1
• InChI: InChI=1S/C27H34N8O4/c1-4-6-29-27(37)35-10-9-33(24-13-20(18(2)3)31-26(32-24)34-8-7-28-17-34)15-21(35)25(36)30-14-19-12-23-22(39-16-19)5-11-38-23/h5,7-8,12-13,16-18,21H,4,6,9-11,14-15H2,1-3H3,(H,29,37)(H,30,36)
• InChIKey: TXUNFAJJDCFPJI-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?

The IUPAC name of 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide (CID 70146748) is 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide.

What is the SMILES notation for 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?

The canonical SMILES for 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide is CCCNC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)CC1C(=O)NCC1=COC2=CCOC2=C1.

What is the InChIKey of 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?

The InChIKey is TXUNFAJJDCFPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-4-6-29-27(37)35-10-9-33(24-13-20(18(2)3)31-26(32-24)34-8-7-28-17-34)15-21(35)25(36)30-14-19-12-23-22(39-16-19)5-11-38-23/h5,7-8,12-13,16-18,21H,4,6,9-11,14-15H2,1-3H3,(H,29,37)(H,30,36).

What are the key properties of 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide?

2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide has a molecular weight of 534.62 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2H-furo[3,2-b]pyran-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 70146748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).