4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine

C39H45FN10O2 — CID 68969522

About 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine

4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine (PubChem CID 68969522) has the molecular formula C39H45FN10O2 and a molecular weight of 704.86 g/mol. Its IUPAC name is 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine
• PubChem CID: 68969522
• Molecular Formula: C39H45FN10O2
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.37
• IUPAC Name: 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine
• SMILES: CCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)C3CCN(Nc4ncc(-c5cccnc5)cn4)CC3)CC2)cc(OCC)c1F
• InChI: InChI=1S/C39H45FN10O2/c1-3-51-35-19-28(20-36(37(35)40)52-4-2)27-48-15-9-33(10-16-48)50(39-45-25-32(26-46-39)30-8-6-14-42-22-30)34-11-17-49(18-12-34)47-38-43-23-31(24-44-38)29-7-5-13-41-21-29/h5-8,13-14,19-26,33-34H,3-4,9-12,15-18,27H2,1-2H3,(H,43,44,47)
• InChIKey: MNLRGLXKEVRTFV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 117.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine?

The IUPAC name of 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine (CID 68969522) is 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine.

What is the SMILES notation for 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine?

The canonical SMILES for 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine is CCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)C3CCN(Nc4ncc(-c5cccnc5)cn4)CC3)CC2)cc(OCC)c1F.

What is the InChIKey of 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine?

The InChIKey is MNLRGLXKEVRTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN10O2/c1-3-51-35-19-28(20-36(37(35)40)52-4-2)27-48-15-9-33(10-16-48)50(39-45-25-32(26-46-39)30-8-6-14-42-22-30)34-11-17-49(18-12-34)47-38-43-23-31(24-44-38)29-7-5-13-41-21-29/h5-8,13-14,19-26,33-34H,3-4,9-12,15-18,27H2,1-2H3,(H,43,44,47).

What are the key properties of 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine?

4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine has a molecular weight of 704.86 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-N,4-N-bis(5-pyridin-3-ylpyrimidin-2-yl)piperidine-1,4-diamine is sourced from PubChem (CID 68969522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).