2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

C19H20FN3O4 — CID 122496862

IUPAC2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCc1nc(C)c2ccn(C3OC(C(O)c4ccc(F)cc4)C(O)C3O)c2n1
InChIInChI=1S/C19H20FN3O4/c1-9-13-7-8-23(18(13)22-10(2)21-9)19-16(26)15(25)17(27-19)14(24)11-3-5-12(20)6-4-11/h3-8,14-17,19,24-26H,1-2H3
InChIKeySAIBZXAXBOKLMR-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.54
Rot. Bonds3

About 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol

2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122496862) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122496862
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCc1nc(C)c2ccn(C3OC(C(O)c4ccc(F)cc4)C(O)C3O)c2n1
InChIInChI=1S/C19H20FN3O4/c1-9-13-7-8-23(18(13)22-10(2)21-9)19-16(26)15(25)17(27-19)14(24)11-3-5-12(20)6-4-11/h3-8,14-17,19,24-26H,1-2H3
InChIKeySAIBZXAXBOKLMR-UHFFFAOYSA-N
XLogP1.54
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482648
[5-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dimethyloxolan-2-yl]-(4-fluorophenyl)methanol
CID 122522349
(2R,3R,4S,5R)-2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482832
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
CID 155706335
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,5-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 157268279
2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538489
(2R,3S,4R,5R)-2-[(S)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 162505668
bis(2-(2-amino-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol);2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;5-[[3,4-dihydroxy-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolan-2-yl]-hydroxymethyl]-2-fluorobenzonitrile;2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 160817501
(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519006

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122496862) is 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is Cc1nc(C)c2ccn(C3OC(C(O)c4ccc(F)cc4)C(O)C3O)c2n1.
What is the InChIKey of 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is SAIBZXAXBOKLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-9-13-7-8-23(18(13)22-10(2)21-9)19-16(26)15(25)17(27-19)14(24)11-3-5-12(20)6-4-11/h3-8,14-17,19,24-26H,1-2H3.
What are the key properties of 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 373.38 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122496862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).