4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C38H35FN8O4 — CID 175530369

About 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530369) has the molecular formula C38H35FN8O4 and a molecular weight of 686.75 g/mol. Its IUPAC name is 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 175530369
• Molecular Formula: C38H35FN8O4
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.28
• IUPAC Name: 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: COc1ccc(OC)c(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c1
• InChI: InChI=1S/C38H35FN8O4/c1-50-26-8-10-34(51-2)30(20-26)32-21-36(42-23-41-32)43-35-19-25(11-12-40-35)22-46-13-15-47(16-14-46)38(49)29-17-24(7-9-31(29)39)18-33-27-5-3-4-6-28(27)37(48)45-44-33/h3-12,17,19-21,23H,13-16,18,22H2,1-2H3,(H,45,48)(H,40,41,42,43)
• InChIKey: CYFRQVBWDGYFLS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 138.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 175530369) is 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is COc1ccc(OC)c(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c1.

What is the InChIKey of 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is CYFRQVBWDGYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN8O4/c1-50-26-8-10-34(51-2)30(20-26)32-21-36(42-23-41-32)43-35-19-25(11-12-40-35)22-46-13-15-47(16-14-46)38(49)29-17-24(7-9-31(29)39)18-33-27-5-3-4-6-28(27)37(48)45-44-33/h3-12,17,19-21,23H,13-16,18,22H2,1-2H3,(H,45,48)(H,40,41,42,43).

What are the key properties of 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 686.75 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[[2-[[6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).