N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C32H29F3N8O3 — CID 11671793

IUPACN-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIInChI=1S/C32H29F3N8O3/c1-45-27-17-24(40-30(44)21-3-2-4-22(15-21)32(33,34)35)16-25(18-27)41-31-36-9-10-43(31)29-19-28(37-20-38-29)39-23-5-7-26(8-6-23)42-11-13-46-14-12-42/h2-10,15-20H,11-14H2,1H3,(H,36,41)(H,40,44)(H,37,38,39)
InChIKeyFGLYOVMFXKOHQL-UHFFFAOYSA-N
MW630.63 g/mol
LogP6.27
Rot. Bonds9

About N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11671793) has the molecular formula C32H29F3N8O3 and a molecular weight of 630.63 g/mol. Its IUPAC name is N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11671793
Molecular FormulaC32H29F3N8O3
Molecular Weight630.63 g/mol
Exact Mass630.23
IUPAC NameN-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIInChI=1S/C32H29F3N8O3/c1-45-27-17-24(40-30(44)21-3-2-4-22(15-21)32(33,34)35)16-25(18-27)41-31-36-9-10-43(31)29-19-28(37-20-38-29)39-23-5-7-26(8-6-23)42-11-13-46-14-12-42/h2-10,15-20H,11-14H2,1H3,(H,36,41)(H,40,44)(H,37,38,39)
InChIKeyFGLYOVMFXKOHQL-UHFFFAOYSA-N
XLogP6.27
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide 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

Vs-4718
CID 25073775
N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882
2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Dclk1-IN-1
CID 134457640
5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974
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-[3-[6-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202930
(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
1-[4-[(4-Benzamidopyrimidin-2-yl)amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidine-4-carboxamide
CID 155524096
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]benzamide
CID 164621873
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)benzamide
CID 15948949

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11671793) is N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1.
What is the InChIKey of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FGLYOVMFXKOHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O3/c1-45-27-17-24(40-30(44)21-3-2-4-22(15-21)32(33,34)35)16-25(18-27)41-31-36-9-10-43(31)29-19-28(37-20-38-29)39-23-5-7-26(8-6-23)42-11-13-46-14-12-42/h2-10,15-20H,11-14H2,1H3,(H,36,41)(H,40,44)(H,37,38,39).
What are the key properties of N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.63 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[[1-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11671793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).