2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C18H17F3N4O5 — CID 42633857

IUPAC2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOCC1OC(n2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H17F3N4O5/c19-18(20,21)30-10-3-1-9(2-4-10)24-15-11-5-6-25(16(11)23-8-22-15)17-14(28)13(27)12(7-26)29-17/h1-6,8,12-14,17,26-28H,7H2,(H,22,23,24)
InChIKeyMZZOZIMQTLWYIP-UHFFFAOYSA-N
MW426.35 g/mol
LogP1.68
Rot. Bonds5

About 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 42633857) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID42633857
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOCC1OC(n2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H17F3N4O5/c19-18(20,21)30-10-3-1-9(2-4-10)24-15-11-5-6-25(16(11)23-8-22-15)17-14(28)13(27)12(7-26)29-17/h1-6,8,12-14,17,26-28H,7H2,(H,22,23,24)
InChIKeyMZZOZIMQTLWYIP-UHFFFAOYSA-N
XLogP1.68
TPSA121.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol 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-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 68638979
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
CID 161305232
CID 161305232
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,3S,5R)-2-(4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 122412970
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 177297084

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 42633857) is 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is OCC1OC(n2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is MZZOZIMQTLWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c19-18(20,21)30-10-3-1-9(2-4-10)24-15-11-5-6-25(16(11)23-8-22-15)17-14(28)13(27)12(7-26)29-17/h1-6,8,12-14,17,26-28H,7H2,(H,22,23,24).
What are the key properties of 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 426.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 42633857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).