5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine

C24H24F4N6O — CID 145043470

IUPAC5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine
SMILES[H]/N=C(\c1ncc(CN2CC(F)(F)C2)c(N)n1)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C24H24F4N6O/c1-2-35-15-7-18(25)17(19(26)8-15)10-31-20-6-4-3-5-16(20)21(29)23-32-9-14(22(30)33-23)11-34-12-24(27,28)13-34/h3-9,29,31H,2,10-13H2,1H3,(H2,30,32,33)/b29-21-
InChIKeyUNCYKQPUBGOBSJ-ANYBSYGZSA-N
MW488.49 g/mol
LogP4.21
Rot. Bonds9

About 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine

5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine (PubChem CID 145043470) has the molecular formula C24H24F4N6O and a molecular weight of 488.49 g/mol. Its IUPAC name is 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine
PubChem CID145043470
Molecular FormulaC24H24F4N6O
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine
SMILES[H]/N=C(\c1ncc(CN2CC(F)(F)C2)c(N)n1)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C24H24F4N6O/c1-2-35-15-7-18(25)17(19(26)8-15)10-31-20-6-4-3-5-16(20)21(29)23-32-9-14(22(30)33-23)11-34-12-24(27,28)13-34/h3-9,29,31H,2,10-13H2,1H3,(H2,30,32,33)/b29-21-
InChIKeyUNCYKQPUBGOBSJ-ANYBSYGZSA-N
XLogP4.21
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 145043236
5-methoxy-2-[2-(2,2,2-trifluoroethylamino)benzenecarboximidoyl]pyrimidin-4-amine
CID 145369579
2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol
CID 135196126
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine
CID 145043324
N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine
CID 145043241
4-[[2-(4-chloropyridine-2-carboximidoyl)anilino]methyl]-3,5-difluorophenol
CID 144714199
5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine
CID 118972211
[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium
CID 145043484
N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide
CID 130449722
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
CID 118881826
6-[[[2-(2-amino-5-fluoropyridine-3-carboximidoyl)-5-fluoropyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 144993865

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine?
The IUPAC name of 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine (CID 145043470) is 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine?
The canonical SMILES for 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine is [H]/N=C(\c1ncc(CN2CC(F)(F)C2)c(N)n1)c1ccccc1NCc1c(F)cc(OCC)cc1F.
What is the InChIKey of 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine?
The InChIKey is UNCYKQPUBGOBSJ-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H24F4N6O/c1-2-35-15-7-18(25)17(19(26)8-15)10-31-20-6-4-3-5-16(20)21(29)23-32-9-14(22(30)33-23)11-34-12-24(27,28)13-34/h3-9,29,31H,2,10-13H2,1H3,(H2,30,32,33)/b29-21-.
What are the key properties of 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine?
5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine has a molecular weight of 488.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine is sourced from PubChem (CID 145043470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).