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

C26H23FN6O3 — CID 142463013

IUPACmethyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CCn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21
InChIInChI=1S/C26H23FN6O3/c1-36-26(35)21(11-16-5-3-2-4-6-16)32-22(34)8-10-33-9-7-18-23(30-15-31-25(18)33)20-14-29-24-19(20)12-17(27)13-28-24/h2-7,9,12-15,21H,8,10-11H2,1H3,(H,28,29)(H,32,34)/t21-/m1/s1
InChIKeyMSWUDRGPBSNJPH-OAQYLSRUSA-N
MW486.51 g/mol
LogP3.40
Rot. Bonds8

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

methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 142463013) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate
PubChem CID142463013
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Namemethyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CCn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21
InChIInChI=1S/C26H23FN6O3/c1-36-26(35)21(11-16-5-3-2-4-6-16)32-22(34)8-10-33-9-7-18-23(30-15-31-25(18)33)20-14-29-24-19(20)12-17(27)13-28-24/h2-7,9,12-15,21H,8,10-11H2,1H3,(H,28,29)(H,32,34)/t21-/m1/s1
InChIKeyMSWUDRGPBSNJPH-OAQYLSRUSA-N
XLogP3.40
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate (CID 142463013) is methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21.
What is the InChIKey of methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is MSWUDRGPBSNJPH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-36-26(35)21(11-16-5-3-2-4-6-16)32-22(34)8-10-33-9-7-18-23(30-15-31-25(18)33)20-14-29-24-19(20)12-17(27)13-28-24/h2-7,9,12-15,21H,8,10-11H2,1H3,(H,28,29)(H,32,34)/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate?
methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 486.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 142463013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).