piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone

C25H21F3N6O — CID 164616653

IUPACpiperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3n2)cc1)N1CCNCC1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)18-5-7-19(8-6-18)32-23-22-21(30-15-31-23)10-9-20(33-22)16-1-3-17(4-2-16)24(35)34-13-11-29-12-14-34/h1-10,15,29H,11-14H2,(H,30,31,32)
InChIKeyZKPVHDLPWUFMBF-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.50
Rot. Bonds4

About piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone

piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone (PubChem CID 164616653) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone
PubChem CID164616653
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Namepiperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3n2)cc1)N1CCNCC1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)18-5-7-19(8-6-18)32-23-22-21(30-15-31-23)10-9-20(33-22)16-1-3-17(4-2-16)24(35)34-13-11-29-12-14-34/h1-10,15,29H,11-14H2,(H,30,31,32)
InChIKeyZKPVHDLPWUFMBF-UHFFFAOYSA-N
XLogP4.50
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone 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 piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone?
The IUPAC name of piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone (CID 164616653) is piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone.
What is the SMILES notation for piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone?
The canonical SMILES for piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone is O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3n2)cc1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone?
The InChIKey is ZKPVHDLPWUFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c26-25(27,28)18-5-7-19(8-6-18)32-23-22-21(30-15-31-23)10-9-20(33-22)16-1-3-17(4-2-16)24(35)34-13-11-29-12-14-34/h1-10,15,29H,11-14H2,(H,30,31,32).
What are the key properties of piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone?
piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone has a molecular weight of 478.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[4-[4-[4-(trifluoromethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]methanone is sourced from PubChem (CID 164616653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).