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

C33H30F4N10O3 — CID 155551208

IUPAC4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
InChIInChI=1S/C33H30F4N10O3/c34-25-6-5-19(16-26-20-3-1-2-4-21(20)29(48)44-43-26)15-22(25)30(49)45-7-9-46(10-8-45)31-40-28(41-32(42-31)47-11-13-50-14-12-47)23-18-39-27(38)17-24(23)33(35,36)37/h1-6,15,17-18H,7-14,16H2,(H2,38,39)(H,44,48)
InChIKeyQEEHFLKQODURKT-UHFFFAOYSA-N
MW690.66 g/mol
LogP3.30
Rot. Bonds6

About 4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-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-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155551208) has the molecular formula C33H30F4N10O3 and a molecular weight of 690.66 g/mol. Its IUPAC name is 4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-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 Name4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID155551208
Molecular FormulaC33H30F4N10O3
Molecular Weight690.66 g/mol
Exact Mass690.24
IUPAC Name4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
InChIInChI=1S/C33H30F4N10O3/c34-25-6-5-19(16-26-20-3-1-2-4-21(20)29(48)44-43-26)15-22(25)30(49)45-7-9-46(10-8-45)31-40-28(41-32(42-31)47-11-13-50-14-12-47)23-18-39-27(38)17-24(23)33(35,36)37/h1-6,15,17-18H,7-14,16H2,(H2,38,39)(H,44,48)
InChIKeyQEEHFLKQODURKT-UHFFFAOYSA-N
XLogP3.30
TPSA159.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.66
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-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-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155551208) is 4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-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-4-(trifluoromethyl)-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-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Nc1cc(C(F)(F)F)c(-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-4-(trifluoromethyl)-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 QEEHFLKQODURKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N10O3/c34-25-6-5-19(16-26-20-3-1-2-4-21(20)29(48)44-43-26)15-22(25)30(49)45-7-9-46(10-8-45)31-40-28(41-32(42-31)47-11-13-50-14-12-47)23-18-39-27(38)17-24(23)33(35,36)37/h1-6,15,17-18H,7-14,16H2,(H2,38,39)(H,44,48).
What are the key properties of 4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-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-4-(trifluoromethyl)-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 690.66 g/mol, XLogP of 3.30, 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-4-(trifluoromethyl)-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 155551208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).