methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

C28H26N8O5 — CID 135832548

About methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 135832548) has the molecular formula C28H26N8O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 135832548
• Molecular Formula: C28H26N8O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(/N=C/c2c[nH]c3nc(N)nc(N)c23)cc1
• InChI: InChI=1S/C28H26N8O5/c1-41-27(40)20(7-4-12-36-25(38)18-5-2-3-6-19(18)26(36)39)33-24(37)15-8-10-17(11-9-15)31-13-16-14-32-23-21(16)22(29)34-28(30)35-23/h2-3,5-6,8-11,13-14,20H,4,7,12H2,1H3,(H,33,37)(H5,29,30,32,34,35)/b31-13+
• InChIKey: FLIQXQCFTFIXHU-IURWMYGYSA-N
• XLogP: 2.22
• TPSA: 198.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (CID 135832548) is methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

What is the SMILES notation for methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The canonical SMILES for methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(/N=C/c2c[nH]c3nc(N)nc(N)c23)cc1.

What is the InChIKey of methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is FLIQXQCFTFIXHU-IURWMYGYSA-N. The full InChI is InChI=1S/C28H26N8O5/c1-41-27(40)20(7-4-12-36-25(38)18-5-2-3-6-19(18)26(36)39)33-24(37)15-8-10-17(11-9-15)31-13-16-14-32-23-21(16)22(29)34-28(30)35-23/h2-3,5-6,8-11,13-14,20H,4,7,12H2,1H3,(H,33,37)(H5,29,30,32,34,35)/b31-13+.

What are the key properties of methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 554.57 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 135832548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).