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

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Related Compounds

N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-(morpholin-4-yl)benzamide
CID 16099846
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
NU6140
CID 10202471
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706738
3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((6-(phenylmethoxy)-1H-indol-2-yl)carbonyl)-
CID 453392
{4-[2-trans-(4-Amino-cyclohexylamino)-9-(3-benzyloxy-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762167
{4-[2-trans-(4-Amino-cyclohexylamino)-9-(4-ethoxy-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762171
(S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)-2-hydroxypropoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571812
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706739
4-[2-anilino-4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]benzamide
CID 137649794

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).