methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

C40H38ClN7O2 — CID 146458963

About methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (PubChem CID 146458963) has the molecular formula C40H38ClN7O2 and a molecular weight of 684.24 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• PubChem CID: 146458963
• Molecular Formula: C40H38ClN7O2
• Molecular Weight: 684.24 g/mol
• Exact Mass: 683.28
• IUPAC Name: methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• SMILES: COC(=O)CC(Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc2c1ccn2C)C(C)(C)C
• InChI: InChI=1S/C40H38ClN7O2/c1-39(2,3)31(23-33(49)50-5)43-35-29-21-22-47(4)37(29)46-36(45-35)30-25-48(38-34(30)44-32(41)24-42-38)40(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-22,24-25,31H,23H2,1-5H3,(H,43,45,46)
• InChIKey: PCSQMZJHYRHGFO-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.24
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The IUPAC name of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (CID 146458963) is methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The canonical SMILES for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is COC(=O)CC(Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc2c1ccn2C)C(C)(C)C.

What is the InChIKey of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The InChIKey is PCSQMZJHYRHGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClN7O2/c1-39(2,3)31(23-33(49)50-5)43-35-29-21-22-47(4)37(29)46-36(45-35)30-25-48(38-34(30)44-32(41)24-42-38)40(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-22,24-25,31H,23H2,1-5H3,(H,43,45,46).

What are the key properties of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate has a molecular weight of 684.24 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 146458963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).