6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C29H33F3N8O2 — CID 91493233

IUPAC6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCOCCN1CCN(c2ncc3ncnc(Nc4cc(CNc5cc(OC)cc(C(F)(F)F)c5)ccc4C)c3n2)CC1
InChIInChI=1S/C29H33F3N8O2/c1-19-4-5-20(16-33-22-13-21(29(30,31)32)14-23(15-22)42-3)12-24(19)37-27-26-25(35-18-36-27)17-34-28(38-26)40-8-6-39(7-9-40)10-11-41-2/h4-5,12-15,17-18,33H,6-11,16H2,1-3H3,(H,35,36,37)
InChIKeyQHIGWUMOPNQEBJ-UHFFFAOYSA-N
MW582.63 g/mol
LogP4.88
Rot. Bonds10

About 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 91493233) has the molecular formula C29H33F3N8O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID91493233
Molecular FormulaC29H33F3N8O2
Molecular Weight582.63 g/mol
Exact Mass582.27
IUPAC Name6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCOCCN1CCN(c2ncc3ncnc(Nc4cc(CNc5cc(OC)cc(C(F)(F)F)c5)ccc4C)c3n2)CC1
InChIInChI=1S/C29H33F3N8O2/c1-19-4-5-20(16-33-22-13-21(29(30,31)32)14-23(15-22)42-3)12-24(19)37-27-26-25(35-18-36-27)17-34-28(38-26)40-8-6-39(7-9-40)10-11-41-2/h4-5,12-15,17-18,33H,6-11,16H2,1-3H3,(H,35,36,37)
InChIKeyQHIGWUMOPNQEBJ-UHFFFAOYSA-N
XLogP4.88
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

Tqb3804
CID 138911391
6-[(3-Methoxy-5-trifluoromethylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CID 457342
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoxalin-2-amine
CID 16748213
4-Amino-6,7-dimethoxy-2-[4-(2-phenoxypyrimidin-4-yl) piperazino]quinazoline
CID 13869553
4-Amino-6,7-dimethoxy-2-[4-(2-morpholinopyrimidin-4-yl)piperazino]quinazoline
CID 13869556
Lut-014
CID 138319775
N-(3-phenylpropyl)-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 117967861
4-([1,1'-Biphenyl]-4-ylmethylamino)-7-((1-(2-(quinolin-4-ylamino)ethyl) piperidin-4-yl)methoxy)quinazoline
CID 117968550
4-Aminoquinazoline derivative, 6a
CID 50898518
6,7-Dimethoxy-2-(4-pyrazin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 13869542
1-Cyano-2-[7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptyl]-3-pyridin-3-ylguanidine
CID 149175098

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 91493233) is 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine is COCCN1CCN(c2ncc3ncnc(Nc4cc(CNc5cc(OC)cc(C(F)(F)F)c5)ccc4C)c3n2)CC1.
What is the InChIKey of 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is QHIGWUMOPNQEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-19-4-5-20(16-33-22-13-21(29(30,31)32)14-23(15-22)42-3)12-24(19)37-27-26-25(35-18-36-27)17-34-28(38-26)40-8-6-39(7-9-40)10-11-41-2/h4-5,12-15,17-18,33H,6-11,16H2,1-3H3,(H,35,36,37).
What are the key properties of 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 582.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methoxyethyl)piperazin-1-yl]-N-[5-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-2-methylphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91493233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).