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

C32H31FN10O3 — CID 155555515

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

4-[[3-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155555515) has the molecular formula C32H31FN10O3 and a molecular weight of 622.67 g/mol. Its IUPAC name is 4-[[3-[4-[4-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155555515
• Molecular Formula: C32H31FN10O3
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.26
• IUPAC Name: 4-[[3-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
• InChI: InChI=1S/C32H31FN10O3/c33-25-7-5-20(18-26-22-3-1-2-4-23(22)29(44)40-39-26)17-24(25)30(45)41-9-11-42(12-10-41)31-36-28(21-6-8-27(34)35-19-21)37-32(38-31)43-13-15-46-16-14-43/h1-8,17,19H,9-16,18H2,(H2,34,35)(H,40,44)
• InChIKey: LVUBLVHQRWQIFH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 159.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[4-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155555515) is 4-[[3-[4-[4-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Nc1ccc(-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-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is LVUBLVHQRWQIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN10O3/c33-25-7-5-20(18-26-22-3-1-2-4-23(22)29(44)40-39-26)17-24(25)30(45)41-9-11-42(12-10-41)31-36-28(21-6-8-27(34)35-19-21)37-32(38-31)43-13-15-46-16-14-43/h1-8,17,19H,9-16,18H2,(H2,34,35)(H,40,44).

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

4-[[3-[4-[4-(6-amino-3-pyridinyl)-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 622.67 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[4-(6-amino-3-pyridinyl)-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 155555515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).