(2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C24H24N4O4 — CID 11640594

IUPAC(2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCCOc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C24H24N4O4/c1-2-31-17-10-6-9-16(11-17)27-22-20-18(15-7-4-3-5-8-15)12-28(23(20)26-14-25-22)24-21(30)19(29)13-32-24/h3-12,14,19,21,24,29-30H,2,13H2,1H3,(H,25,26,27)/t19-,21-,24-/m1/s1
InChIKeyLJPZOGRFIVUFKR-ZILOHOTNSA-N
MW432.48 g/mol
LogP3.49
Rot. Bonds6

About (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 11640594) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID11640594
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCCOc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C24H24N4O4/c1-2-31-17-10-6-9-16(11-17)27-22-20-18(15-7-4-3-5-8-15)12-28(23(20)26-14-25-22)24-21(30)19(29)13-32-24/h3-12,14,19,21,24,29-30H,2,13H2,1H3,(H,25,26,27)/t19-,21-,24-/m1/s1
InChIKeyLJPZOGRFIVUFKR-ZILOHOTNSA-N
XLogP3.49
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 11640594) is (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is CCOc1cccc(Nc2ncnc3c2c(-c2ccccc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is LJPZOGRFIVUFKR-ZILOHOTNSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-2-31-17-10-6-9-16(11-17)27-22-20-18(15-7-4-3-5-8-15)12-28(23(20)26-14-25-22)24-21(30)19(29)13-32-24/h3-12,14,19,21,24,29-30H,2,13H2,1H3,(H,25,26,27)/t19-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 432.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[4-(3-ethoxyanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 11640594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).