methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate

C25H21FN6O3 — CID 142462874

IUPACmethyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C25H21FN6O3/c1-35-25(34)20(9-15-5-3-2-4-6-15)30-21(33)14-32-8-7-16-11-27-23(31-24(16)32)19-13-29-22-18(19)10-17(26)12-28-22/h2-8,10-13,20H,9,14H2,1H3,(H,28,29)(H,30,33)/t20-/m0/s1
InChIKeyXNEBDORLGUQEML-FQEVSTJZSA-N
MW472.48 g/mol
LogP3.01
Rot. Bonds7

About methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 142462874) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID142462874
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Namemethyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C25H21FN6O3/c1-35-25(34)20(9-15-5-3-2-4-6-15)30-21(33)14-32-8-7-16-11-27-23(31-24(16)32)19-13-29-22-18(19)10-17(26)12-28-22/h2-8,10-13,20H,9,14H2,1H3,(H,28,29)(H,30,33)/t20-/m0/s1
InChIKeyXNEBDORLGUQEML-FQEVSTJZSA-N
XLogP3.01
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate (CID 142462874) is methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is XNEBDORLGUQEML-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-35-25(34)20(9-15-5-3-2-4-6-15)30-21(33)14-32-8-7-16-11-27-23(31-24(16)32)19-13-29-22-18(19)10-17(26)12-28-22/h2-8,10-13,20H,9,14H2,1H3,(H,28,29)(H,30,33)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 472.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 142462874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).