methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate

C20H19FN6O4 — CID 142462933

IUPACmethyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CCn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21
InChIInChI=1S/C20H19FN6O4/c1-31-20(30)15(9-28)26-16(29)3-5-27-4-2-12-17(24-10-25-19(12)27)14-8-23-18-13(14)6-11(21)7-22-18/h2,4,6-8,10,15,28H,3,5,9H2,1H3,(H,22,23)(H,26,29)/t15-/m0/s1
InChIKeyJWHVYKQVQDHSOF-HNNXBMFYSA-N
MW426.41 g/mol
LogP1.15
Rot. Bonds7

About methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate

methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate (PubChem CID 142462933) has the molecular formula C20H19FN6O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate
PubChem CID142462933
Molecular FormulaC20H19FN6O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Namemethyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CCn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21
InChIInChI=1S/C20H19FN6O4/c1-31-20(30)15(9-28)26-16(29)3-5-27-4-2-12-17(24-10-25-19(12)27)14-8-23-18-13(14)6-11(21)7-22-18/h2,4,6-8,10,15,28H,3,5,9H2,1H3,(H,22,23)(H,26,29)/t15-/m0/s1
InChIKeyJWHVYKQVQDHSOF-HNNXBMFYSA-N
XLogP1.15
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate (CID 142462933) is methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)CCn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21.
What is the InChIKey of methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate?
The InChIKey is JWHVYKQVQDHSOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19FN6O4/c1-31-20(30)15(9-28)26-16(29)3-5-27-4-2-12-17(24-10-25-19(12)27)14-8-23-18-13(14)6-11(21)7-22-18/h2,4,6-8,10,15,28H,3,5,9H2,1H3,(H,22,23)(H,26,29)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate?
methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate has a molecular weight of 426.41 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-hydroxypropanoate is sourced from PubChem (CID 142462933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).