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

C19H24N6O2 — CID 58395874

IUPAC(2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC[C@H](CC[C@H](O)CO)C4)c23)n1
InChIInChI=1S/C19H24N6O2/c20-19-22-6-3-15(24-19)14-9-23-18-17(14)16(4-7-21-18)25-8-5-12(10-25)1-2-13(27)11-26/h3-4,6-7,9,12-13,26-27H,1-2,5,8,10-11H2,(H,21,23)(H2,20,22,24)/t12-,13-/m0/s1
InChIKeyJKQYUUMRJYBKHR-STQMWFEESA-N
MW368.44 g/mol
LogP1.56
Rot. Bonds6

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

(2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol (PubChem CID 58395874) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol.

Molecular Properties

Compound Name(2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol
PubChem CID58395874
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC[C@H](CC[C@H](O)CO)C4)c23)n1
InChIInChI=1S/C19H24N6O2/c20-19-22-6-3-15(24-19)14-9-23-18-17(14)16(4-7-21-18)25-8-5-12(10-25)1-2-13(27)11-26/h3-4,6-7,9,12-13,26-27H,1-2,5,8,10-11H2,(H,21,23)(H2,20,22,24)/t12-,13-/m0/s1
InChIKeyJKQYUUMRJYBKHR-STQMWFEESA-N
XLogP1.56
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol?
The IUPAC name of (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol (CID 58395874) is (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol.
What is the SMILES notation for (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol?
The canonical SMILES for (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol is Nc1nccc(-c2c[nH]c3nccc(N4CC[C@H](CC[C@H](O)CO)C4)c23)n1.
What is the InChIKey of (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol?
The InChIKey is JKQYUUMRJYBKHR-STQMWFEESA-N. The full InChI is InChI=1S/C19H24N6O2/c20-19-22-6-3-15(24-19)14-9-23-18-17(14)16(4-7-21-18)25-8-5-12(10-25)1-2-13(27)11-26/h3-4,6-7,9,12-13,26-27H,1-2,5,8,10-11H2,(H,21,23)(H2,20,22,24)/t12-,13-/m0/s1.
What are the key properties of (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol?
(2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol has a molecular weight of 368.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]butane-1,2-diol is sourced from PubChem (CID 58395874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).