(2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

C23H22N4O4 — CID 10693329

IUPAC(2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H22N4O4/c1-13-19(29)20(30)23(31-13)27-11-17(14-5-3-2-4-6-14)18-21(24-12-25-22(18)27)26-15-7-9-16(28)10-8-15/h2-13,19-20,23,28-30H,1H3,(H,24,25,26)/t13-,19-,20-,23-/m1/s1
InChIKeyGECRFNXDRVRYGJ-HYYMDVBZSA-N
MW418.45 g/mol
LogP3.19
Rot. Bonds4

About (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (PubChem CID 10693329) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
PubChem CID10693329
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H22N4O4/c1-13-19(29)20(30)23(31-13)27-11-17(14-5-3-2-4-6-14)18-21(24-12-25-22(18)27)26-15-7-9-16(28)10-8-15/h2-13,19-20,23,28-30H,1H3,(H,24,25,26)/t13-,19-,20-,23-/m1/s1
InChIKeyGECRFNXDRVRYGJ-HYYMDVBZSA-N
XLogP3.19
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol with MolForge

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Related Compounds

2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 5311109
2-[4-(4-Fluoro-phenylamino)-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-tetrahydro-furan-3,4-diol
CID 9802216
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-hydroxy-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16202841
Lly-283
CID 122669401
(1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 9952948
(1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 10136788
3-[4-Amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 44565861
US10428104, Example 85
CID 122482704
US10428104, Example 112
CID 122497045
4-[7-(3,4-Dihydroxy-5-methyl-tetrahydro-furan-2-yl)-5-(4-methoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino]-benzonitrile
CID 9804143
(4R,5R,6S)-5-[4-(4-Fluoro-phenylamino)-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-4-oxa-spiro[2.4]heptane-6,7-diol
CID 9910652
2-(6-Bromo-5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydro-furan-3,4-diol
CID 10528763

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (CID 10693329) is (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The InChIKey is GECRFNXDRVRYGJ-HYYMDVBZSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-13-19(29)20(30)23(31-13)27-11-17(14-5-3-2-4-6-14)18-21(24-12-25-22(18)27)26-15-7-9-16(28)10-8-15/h2-13,19-20,23,28-30H,1H3,(H,24,25,26)/t13-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol has a molecular weight of 418.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(4-hydroxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 10693329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).