2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C21H18ClFN4O2 — CID 90004837

IUPAC2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3cccc(OCc4cccc(F)c4)c3Cl)c21
InChIInChI=1S/C21H18ClFN4O2/c22-19-16(5-2-6-18(19)29-12-14-3-1-4-15(23)11-14)26-21-20-17(24-13-25-21)7-8-27(20)9-10-28/h1-8,11,13,28H,9-10,12H2,(H,24,25,26)
InChIKeyJBCLWYMDVOFVHB-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 90004837) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID90004837
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3cccc(OCc4cccc(F)c4)c3Cl)c21
InChIInChI=1S/C21H18ClFN4O2/c22-19-16(5-2-6-18(19)29-12-14-3-1-4-15(23)11-14)26-21-20-17(24-13-25-21)7-8-27(20)9-10-28/h1-8,11,13,28H,9-10,12H2,(H,24,25,26)
InChIKeyJBCLWYMDVOFVHB-UHFFFAOYSA-N
XLogP4.54
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]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

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
5-[3-(dimethylamino)propyl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 90757125
2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 59453268
2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 143477779
N-(4-fluoro-2-propan-2-yloxyphenyl)-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 137351485
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
CID 91278284
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one
CID 68660878
2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 59453270
N-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 137351930
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143077851
2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloro-5-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol;4-methylbenzenesulfonic acid
CID 87522259
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 90004837) is 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is OCCn1ccc2ncnc(Nc3cccc(OCc4cccc(F)c4)c3Cl)c21.
What is the InChIKey of 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is JBCLWYMDVOFVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c22-19-16(5-2-6-18(19)29-12-14-3-1-4-15(23)11-14)26-21-20-17(24-13-25-21)7-8-27(20)9-10-28/h1-8,11,13,28H,9-10,12H2,(H,24,25,26).
What are the key properties of 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 412.85 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 90004837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).