N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

C32H30F3N7O4 — CID 118706740

IUPACN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C32H30F3N7O4/c1-20-2-9-25(45-17-14-42-12-15-44-16-13-42)18-26(20)39-30(43)22-3-7-23(8-4-22)38-31-40-27(28-29(41-31)37-19-36-28)21-5-10-24(11-6-21)46-32(33,34)35/h2-11,18-19H,12-17H2,1H3,(H,39,43)(H2,36,37,38,40,41)
InChIKeyQEPIDPVMWNAAMH-UHFFFAOYSA-N
MW633.63 g/mol
LogP5.93
Rot. Bonds10

About N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (PubChem CID 118706740) has the molecular formula C32H30F3N7O4 and a molecular weight of 633.63 g/mol. Its IUPAC name is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
PubChem CID118706740
Molecular FormulaC32H30F3N7O4
Molecular Weight633.63 g/mol
Exact Mass633.23
IUPAC NameN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C32H30F3N7O4/c1-20-2-9-25(45-17-14-42-12-15-44-16-13-42)18-26(20)39-30(43)22-3-7-23(8-4-22)38-31-40-27(28-29(41-31)37-19-36-28)21-5-10-24(11-6-21)46-32(33,34)35/h2-11,18-19H,12-17H2,1H3,(H,39,43)(H2,36,37,38,40,41)
InChIKeyQEPIDPVMWNAAMH-UHFFFAOYSA-N
XLogP5.93
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide 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 N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (CID 118706740) is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is Cc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The InChIKey is QEPIDPVMWNAAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O4/c1-20-2-9-25(45-17-14-42-12-15-44-16-13-42)18-26(20)39-30(43)22-3-7-23(8-4-22)38-31-40-27(28-29(41-31)37-19-36-28)21-5-10-24(11-6-21)46-32(33,34)35/h2-11,18-19H,12-17H2,1H3,(H,39,43)(H2,36,37,38,40,41).
What are the key properties of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide has a molecular weight of 633.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is sourced from PubChem (CID 118706740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).