2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

C25H24FN5O2 — CID 59453268

IUPAC2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
SMILESOCCOCCn1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c21
InChIInChI=1S/C25H24FN5O2/c26-20-3-1-2-18(14-20)16-31-8-6-19-15-21(4-5-23(19)31)29-25-24-22(27-17-28-25)7-9-30(24)10-12-33-13-11-32/h1-9,14-15,17,32H,10-13,16H2,(H,27,28,29)
InChIKeyCIZNCGKKHZRNIF-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.33
Rot. Bonds9

About 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (PubChem CID 59453268) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
PubChem CID59453268
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
SMILESOCCOCCn1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c21
InChIInChI=1S/C25H24FN5O2/c26-20-3-1-2-18(14-20)16-31-8-6-19-15-21(4-5-23(19)31)29-25-24-22(27-17-28-25)7-9-30(24)10-12-33-13-11-32/h1-9,14-15,17,32H,10-13,16H2,(H,27,28,29)
InChIKeyCIZNCGKKHZRNIF-UHFFFAOYSA-N
XLogP4.33
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 143477779
2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 90004837
5-[3-(dimethylamino)propyl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 90757125
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
CID 90985319
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-methoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 59453196
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
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride
CID 87535971
2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 69161091
N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 143966068
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]-piperidin-1-ylmethanone;hydrochloride
CID 68668759
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (CID 59453268) is 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is OCCOCCn1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c21.
What is the InChIKey of 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
The InChIKey is CIZNCGKKHZRNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-20-3-1-2-18(14-20)16-31-8-6-19-15-21(4-5-23(19)31)29-25-24-22(27-17-28-25)7-9-30(24)10-12-33-13-11-32/h1-9,14-15,17,32H,10-13,16H2,(H,27,28,29).
What are the key properties of 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?
2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol has a molecular weight of 445.50 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is sourced from PubChem (CID 59453268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).