N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide

C24H21ClFN5O2 — CID 91275759

IUPACN-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
SMILESC=C(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(C)=O)c34)cc2Cl)c1
InChIInChI=1S/C24H21ClFN5O2/c1-15(26)17-4-3-5-19(12-17)33-22-7-6-18(13-20(22)25)30-24-23-21(28-14-29-24)8-10-31(23)11-9-27-16(2)32/h3-8,10,12-14H,1,9,11H2,2H3,(H,27,32)(H,28,29,30)
InChIKeyDMUSCIXBDPGEGZ-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.70
Rot. Bonds8

About N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide

N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide (PubChem CID 91275759) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
PubChem CID91275759
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC NameN-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
SMILESC=C(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(C)=O)c34)cc2Cl)c1
InChIInChI=1S/C24H21ClFN5O2/c1-15(26)17-4-3-5-19(12-17)33-22-7-6-18(13-20(22)25)30-24-23-21(28-14-29-24)8-10-31(23)11-9-27-16(2)32/h3-8,10,12-14H,1,9,11H2,2H3,(H,27,32)(H,28,29,30)
InChIKeyDMUSCIXBDPGEGZ-UHFFFAOYSA-N
XLogP5.70
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide
CID 91404964
N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 59139707
N-[2-[4-[3-chloro-4-[3-[(Z)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;hydrochloride
CID 86644864
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
CID 11620908
N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
CID 59453193
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide
CID 123703092
3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 59453312
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide
CID 90850466
N-[2-[4-[4-[3-[1-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylethenyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylbutanamide
CID 89352104
N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59453239
N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 16738136

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide (CID 91275759) is N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide is C=C(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(C)=O)c34)cc2Cl)c1.
What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
The InChIKey is DMUSCIXBDPGEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-15(26)17-4-3-5-19(12-17)33-22-7-6-18(13-20(22)25)30-24-23-21(28-14-29-24)8-10-31(23)11-9-27-16(2)32/h3-8,10,12-14H,1,9,11H2,2H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide has a molecular weight of 465.92 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide is sourced from PubChem (CID 91275759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).