4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C31H30FN11O3 — CID 155528423

About 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155528423) has the molecular formula C31H30FN11O3 and a molecular weight of 623.65 g/mol. Its IUPAC name is 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155528423
• Molecular Formula: C31H30FN11O3
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.25
• IUPAC Name: 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
• InChI: InChI=1S/C31H30FN11O3/c32-24-6-5-19(16-25-21-3-1-2-4-22(21)27(44)40-39-25)15-23(24)28(45)41-7-9-42(10-8-41)30-36-26(20-17-34-29(33)35-18-20)37-31(38-30)43-11-13-46-14-12-43/h1-6,15,17-18H,7-14,16H2,(H,40,44)(H2,33,34,35)
• InChIKey: XEBAVJCPTDOUIT-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 172.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155528423) is 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1.

What is the InChIKey of 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is XEBAVJCPTDOUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN11O3/c32-24-6-5-19(16-25-21-3-1-2-4-22(21)27(44)40-39-25)15-23(24)28(45)41-7-9-42(10-8-41)30-36-26(20-17-34-29(33)35-18-20)37-31(38-30)43-11-13-46-14-12-43/h1-6,15,17-18H,7-14,16H2,(H,40,44)(H2,33,34,35).

What are the key properties of 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 623.65 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155528423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).