(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid

C43H34F2N12O6 — CID 142462928

About (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 142462928) has the molecular formula C43H34F2N12O6 and a molecular weight of 852.82 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 142462928
• Molecular Formula: C43H34F2N12O6
• Molecular Weight: 852.82 g/mol
• Exact Mass: 852.27
• IUPAC Name: (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
• SMILES: COC(=O)[C@H](C)NC(=O)Cn1ccc2c(-c3c[nH]c4ncc(F)cc34)nc(-c3nc(-c4c[nH]c5ncc(F)cc45)c4ccn(CC(=O)N[C@@H](Cc5ccccc5)C(=O)O)c4n3)nc21
• InChI: InChI=1S/C43H34F2N12O6/c1-21(43(62)63-2)50-32(58)19-56-10-8-25-34(29-17-48-36-27(29)13-23(44)15-46-36)52-38(54-40(25)56)39-53-35(30-18-49-37-28(30)14-24(45)16-47-37)26-9-11-57(41(26)55-39)20-33(59)51-31(42(60)61)12-22-6-4-3-5-7-22/h3-11,13-18,21,31H,12,19-20H2,1-2H3,(H,46,48)(H,47,49)(H,50,58)(H,51,59)(H,60,61)/t21-,31-/m0/s1
• InChIKey: UPVQXMAOCJSBJK-BGOLNKOXSA-N
• XLogP: 4.70
• TPSA: 240.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.82
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid (CID 142462928) is (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid is COC(=O)[C@H](C)NC(=O)Cn1ccc2c(-c3c[nH]c4ncc(F)cc34)nc(-c3nc(-c4c[nH]c5ncc(F)cc45)c4ccn(CC(=O)N[C@@H](Cc5ccccc5)C(=O)O)c4n3)nc21.

What is the InChIKey of (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is UPVQXMAOCJSBJK-BGOLNKOXSA-N. The full InChI is InChI=1S/C43H34F2N12O6/c1-21(43(62)63-2)50-32(58)19-56-10-8-25-34(29-17-48-36-27(29)13-23(44)15-46-36)52-38(54-40(25)56)39-53-35(30-18-49-37-28(30)14-24(45)16-47-37)26-9-11-57(41(26)55-39)20-33(59)51-31(42(60)61)12-22-6-4-3-5-7-22/h3-11,13-18,21,31H,12,19-20H2,1-2H3,(H,46,48)(H,47,49)(H,50,58)(H,51,59)(H,60,61)/t21-,31-/m0/s1.

What are the key properties of (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 852.82 g/mol, XLogP of 4.70, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142462928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).