(2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C25H24N4O5 — CID 11648278

IUPAC(2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc4c(c3)OCCO4)c12
InChIInChI=1S/C25H24N4O5/c1-14-4-2-3-5-16(14)17-11-29(25-22(31)18(30)12-34-25)24-21(17)23(26-13-27-24)28-15-6-7-19-20(10-15)33-9-8-32-19/h2-7,10-11,13,18,22,25,30-31H,8-9,12H2,1H3,(H,26,27,28)/t18-,22-,25-/m1/s1
InChIKeyMGKHPICWNDKFMR-YBGOQADZSA-N
MW460.49 g/mol
LogP3.17
Rot. Bonds4

About (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 11648278) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID11648278
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name(2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc4c(c3)OCCO4)c12
InChIInChI=1S/C25H24N4O5/c1-14-4-2-3-5-16(14)17-11-29(25-22(31)18(30)12-34-25)24-21(17)23(26-13-27-24)28-15-6-7-19-20(10-15)33-9-8-32-19/h2-7,10-11,13,18,22,25,30-31H,8-9,12H2,1H3,(H,26,27,28)/t18-,22-,25-/m1/s1
InChIKeyMGKHPICWNDKFMR-YBGOQADZSA-N
XLogP3.17
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 11648278) is (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is Cc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2ncnc(Nc3ccc4c(c3)OCCO4)c12.
What is the InChIKey of (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is MGKHPICWNDKFMR-YBGOQADZSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-14-4-2-3-5-16(14)17-11-29(25-22(31)18(30)12-34-25)24-21(17)23(26-13-27-24)28-15-6-7-19-20(10-15)33-9-8-32-19/h2-7,10-11,13,18,22,25,30-31H,8-9,12H2,1H3,(H,26,27,28)/t18-,22-,25-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 460.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-(2-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 11648278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).