Skip to content

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

C33H31F2N9O3 — CID 155512189

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)c(F)c1
InChIInChI=1S/C33H31F2N9O3/c34-26-8-5-20(18-28-22-3-1-2-4-23(22)30(45)41-40-28)17-25(26)31(46)42-9-11-43(12-10-42)32-37-29(24-7-6-21(36)19-27(24)35)38-33(39-32)44-13-15-47-16-14-44/h1-8,17,19H,9-16,18,36H2,(H,41,45)
InChIKeyAVOBSJNOVKNJNP-UHFFFAOYSA-N
MW639.67 g/mol
LogP3.03
Rot. Bonds6

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

4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155512189) has the molecular formula C33H31F2N9O3 and a molecular weight of 639.67 g/mol. Its IUPAC name is 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-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-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID155512189
Molecular FormulaC33H31F2N9O3
Molecular Weight639.67 g/mol
Exact Mass639.25
IUPAC Name4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)c(F)c1
InChIInChI=1S/C33H31F2N9O3/c34-26-8-5-20(18-28-22-3-1-2-4-23(22)30(45)41-40-28)17-25(26)31(46)42-9-11-43(12-10-42)32-37-29(24-7-6-21(36)19-27(24)35)38-33(39-32)44-13-15-47-16-14-44/h1-8,17,19H,9-16,18,36H2,(H,41,45)
InChIKeyAVOBSJNOVKNJNP-UHFFFAOYSA-N
XLogP3.03
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.67
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-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-(4-amino-2-fluorophenyl)-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-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155512189) is 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-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-(4-amino-2-fluorophenyl)-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-(4-amino-2-fluorophenyl)-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)c(F)c1.
What is the InChIKey of 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is AVOBSJNOVKNJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N9O3/c34-26-8-5-20(18-28-22-3-1-2-4-23(22)30(45)41-40-28)17-25(26)31(46)42-9-11-43(12-10-42)32-37-29(24-7-6-21(36)19-27(24)35)38-33(39-32)44-13-15-47-16-14-44/h1-8,17,19H,9-16,18,36H2,(H,41,45).
What are the key properties of 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[4-(4-amino-2-fluorophenyl)-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 639.67 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-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 155512189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.