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

C25H26F3N5O2 — CID 121352862

IUPACN-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCNCCF
InChIInChI=1S/C25H26F3N5O2/c1-14-19(22-23(24(29)32-13-31-22)35-9-8-30-7-6-26)11-17(27)12-21(14)33-25(34)18-5-4-16(10-20(18)28)15-2-3-15/h4-5,10-13,15,30H,2-3,6-9H2,1H3,(H,33,34)(H2,29,31,32)
InChIKeyBUJDUXDRANLQNO-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.38
Rot. Bonds10

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

N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 121352862) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID121352862
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC NameN-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCNCCF
InChIInChI=1S/C25H26F3N5O2/c1-14-19(22-23(24(29)32-13-31-22)35-9-8-30-7-6-26)11-17(27)12-21(14)33-25(34)18-5-4-16(10-20(18)28)15-2-3-15/h4-5,10-13,15,30H,2-3,6-9H2,1H3,(H,33,34)(H2,29,31,32)
InChIKeyBUJDUXDRANLQNO-UHFFFAOYSA-N
XLogP4.38
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane
CID 145083264
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
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-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 176844976
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-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 170108002
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-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 166148861
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-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107424
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 121352862) is N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCNCCF.
What is the InChIKey of N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is BUJDUXDRANLQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-14-19(22-23(24(29)32-13-31-22)35-9-8-30-7-6-26)11-17(27)12-21(14)33-25(34)18-5-4-16(10-20(18)28)15-2-3-15/h4-5,10-13,15,30H,2-3,6-9H2,1H3,(H,33,34)(H2,29,31,32).
What are the key properties of N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 485.51 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 121352862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).