(2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol

C23H21BrN4O3 — CID 10528763

IUPAC(2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(Br)c(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H21BrN4O3/c1-13-18(29)19(30)23(31-13)28-20(24)16(14-8-4-2-5-9-14)17-21(25-12-26-22(17)28)27-15-10-6-3-7-11-15/h2-13,18-19,23,29-30H,1H3,(H,25,26,27)/t13-,18-,19-,23-/m1/s1
InChIKeyOJEMOWQMXDBASS-XZVZJOHJSA-N
MW481.35 g/mol
LogP4.24
Rot. Bonds4

About (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol (PubChem CID 10528763) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
PubChem CID10528763
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name(2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(Br)c(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H21BrN4O3/c1-13-18(29)19(30)23(31-13)28-20(24)16(14-8-4-2-5-9-14)17-21(25-12-26-22(17)28)27-15-10-6-3-7-11-15/h2-13,18-19,23,29-30H,1H3,(H,25,26,27)/t13-,18-,19-,23-/m1/s1
InChIKeyOJEMOWQMXDBASS-XZVZJOHJSA-N
XLogP4.24
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol (CID 10528763) is (2R,3R,4S,5R)-2-(4-anilino-6-bromo-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-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2c(Br)c(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The InChIKey is OJEMOWQMXDBASS-XZVZJOHJSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-13-18(29)19(30)23(31-13)28-20(24)16(14-8-4-2-5-9-14)17-21(25-12-26-22(17)28)27-15-10-6-3-7-11-15/h2-13,18-19,23,29-30H,1H3,(H,25,26,27)/t13-,18-,19-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol has a molecular weight of 481.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol is sourced from PubChem (CID 10528763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).