N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C24H24F2N6O3 — CID 176844976

IUPACN-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)N=O
InChIInChI=1S/C24H24F2N6O3/c1-13-18(21-22(23(27)29-12-28-21)35-8-7-32(2)31-34)10-16(25)11-20(13)30-24(33)17-6-5-15(9-19(17)26)14-3-4-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,30,33)(H2,27,28,29)
InChIKeyZADFYWYBPHQJSW-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.43
Rot. Bonds9

About N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 176844976) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID176844976
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC NameN-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)N=O
InChIInChI=1S/C24H24F2N6O3/c1-13-18(21-22(23(27)29-12-28-21)35-8-7-32(2)31-34)10-16(25)11-20(13)30-24(33)17-6-5-15(9-19(17)26)14-3-4-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,30,33)(H2,27,28,29)
InChIKeyZADFYWYBPHQJSW-UHFFFAOYSA-N
XLogP4.43
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 170108002
N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 166148861
2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid
CID 121352846
N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 175052808
2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate
CID 144851441
N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 121352862
N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 121360757
N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 175447654
N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane
CID 145083264
2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite
CID 145083263
N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide
CID 175464311
N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107424

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 176844976) is N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)N=O.
What is the InChIKey of N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is ZADFYWYBPHQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-13-18(21-22(23(27)29-12-28-21)35-8-7-32(2)31-34)10-16(25)11-20(13)30-24(33)17-6-5-15(9-19(17)26)14-3-4-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,30,33)(H2,27,28,29).
What are the key properties of N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 482.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 176844976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).