1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol

C15H16N6O2 — CID 75089872

IUPAC1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC(O)C(O)C4)c23)n1
InChIInChI=1S/C15H16N6O2/c16-15-18-3-1-9(20-15)8-5-19-14-13(8)10(2-4-17-14)21-6-11(22)12(23)7-21/h1-5,11-12,22-23H,6-7H2,(H,17,19)(H2,16,18,20)
InChIKeyXJNUZQPFIAJLKC-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.14
Rot. Bonds2

About 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol

1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol (PubChem CID 75089872) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol
PubChem CID75089872
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC(O)C(O)C4)c23)n1
InChIInChI=1S/C15H16N6O2/c16-15-18-3-1-9(20-15)8-5-19-14-13(8)10(2-4-17-14)21-6-11(22)12(23)7-21/h1-5,11-12,22-23H,6-7H2,(H,17,19)(H2,16,18,20)
InChIKeyXJNUZQPFIAJLKC-UHFFFAOYSA-N
XLogP0.14
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol (CID 75089872) is 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol is Nc1nccc(-c2c[nH]c3nccc(N4CC(O)C(O)C4)c23)n1.
What is the InChIKey of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol?
The InChIKey is XJNUZQPFIAJLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c16-15-18-3-1-9(20-15)8-5-19-14-13(8)10(2-4-17-14)21-6-11(22)12(23)7-21/h1-5,11-12,22-23H,6-7H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol?
1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 312.33 g/mol, XLogP of 0.14, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 75089872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).