N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide

C24H23FN6O3 — CID 122475027

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3onc(-c4cccc(F)c4)c3n2)ccc1OCCN(C)C
InChIInChI=1S/C24H23FN6O3/c1-4-21(32)28-18-13-17(8-9-19(18)33-11-10-31(2)3)27-24-26-14-20-23(29-24)22(30-34-20)15-6-5-7-16(25)12-15/h4-9,12-14H,1,10-11H2,2-3H3,(H,28,32)(H,26,27,29)
InChIKeyAAQOGMCWWDQREX-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.23
Rot. Bonds9

About N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide (PubChem CID 122475027) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide
PubChem CID122475027
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3onc(-c4cccc(F)c4)c3n2)ccc1OCCN(C)C
InChIInChI=1S/C24H23FN6O3/c1-4-21(32)28-18-13-17(8-9-19(18)33-11-10-31(2)3)27-24-26-14-20-23(29-24)22(30-34-20)15-6-5-7-16(25)12-15/h4-9,12-14H,1,10-11H2,2-3H3,(H,28,32)(H,26,27,29)
InChIKeyAAQOGMCWWDQREX-UHFFFAOYSA-N
XLogP4.23
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 122475810
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122474616
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333
N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 122475015
N-[2-[2-(dimethylamino)ethoxy]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 154584072
N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475585
N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 118585381
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661
N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475489
N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474383
N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163546052

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide (CID 122475027) is N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3onc(-c4cccc(F)c4)c3n2)ccc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AAQOGMCWWDQREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-4-21(32)28-18-13-17(8-9-19(18)33-11-10-31(2)3)27-24-26-14-20-23(29-24)22(30-34-20)15-6-5-7-16(25)12-15/h4-9,12-14H,1,10-11H2,2-3H3,(H,28,32)(H,26,27,29).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide has a molecular weight of 462.49 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122475027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).