2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide

C26H30F2IN5O3 — CID 145171789

IUPAC2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide
SMILESCNC(=O)c1ccc(-c2cnc(N3CCOC(C)(C)C3)nc2)cc1NCc1ccccc1OC(F)F.I
InChIInChI=1S/C26H29F2N5O3.HI/c1-26(2)16-33(10-11-35-26)25-31-14-19(15-32-25)17-8-9-20(23(34)29-3)21(12-17)30-13-18-6-4-5-7-22(18)36-24(27)28;/h4-9,12,14-15,24,30H,10-11,13,16H2,1-3H3,(H,29,34);1H
InChIKeyWHJNCGQLJUFSEC-UHFFFAOYSA-N
MW625.46 g/mol
LogP4.95
Rot. Bonds8

About 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide

2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide (PubChem CID 145171789) has the molecular formula C26H30F2IN5O3 and a molecular weight of 625.46 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide
PubChem CID145171789
Molecular FormulaC26H30F2IN5O3
Molecular Weight625.46 g/mol
Exact Mass625.14
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide
SMILESCNC(=O)c1ccc(-c2cnc(N3CCOC(C)(C)C3)nc2)cc1NCc1ccccc1OC(F)F.I
InChIInChI=1S/C26H29F2N5O3.HI/c1-26(2)16-33(10-11-35-26)25-31-14-19(15-32-25)17-8-9-20(23(34)29-3)21(12-17)30-13-18-6-4-5-7-22(18)36-24(27)28;/h4-9,12,14-15,24,30H,10-11,13,16H2,1-3H3,(H,29,34);1H
InChIKeyWHJNCGQLJUFSEC-UHFFFAOYSA-N
XLogP4.95
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

potassium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-2-methylmorpholine-2-carboxylate
CID 118235680
2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide
CID 145171668
2-[[2-(difluoromethoxy)-5-methylphenyl]methylamino]-4-[3-(1-hydroxyethyl)imidazo[1,2-b]pyridazin-7-yl]-N-methylbenzamide
CID 145171524
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
CID 122621921
ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-methylpiperidine-3-carboxylate
CID 72722010
2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide
CID 145171746
5-[4-amino-3-[[2-(difluoromethoxy)phenyl]methylamino]phenyl]-1H-pyridin-2-one
CID 118108616
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 86927668
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 72720693
2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide
CID 134382329

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide (CID 145171789) is 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide is CNC(=O)c1ccc(-c2cnc(N3CCOC(C)(C)C3)nc2)cc1NCc1ccccc1OC(F)F.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide?
The InChIKey is WHJNCGQLJUFSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3.HI/c1-26(2)16-33(10-11-35-26)25-31-14-19(15-32-25)17-8-9-20(23(34)29-3)21(12-17)30-13-18-6-4-5-7-22(18)36-24(27)28;/h4-9,12,14-15,24,30H,10-11,13,16H2,1-3H3,(H,29,34);1H.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide?
2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide has a molecular weight of 625.46 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 145171789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).