4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide

C37H39N9O5 — CID 136625963

About 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide

4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide (PubChem CID 136625963) has the molecular formula C37H39N9O5 and a molecular weight of 689.78 g/mol. Its IUPAC name is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide
• PubChem CID: 136625963
• Molecular Formula: C37H39N9O5
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.31
• IUPAC Name: 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)c2ccc(CCc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
• InChI: InChI=1S/C37H39N9O5/c1-20(2)26-17-27(30(48)18-29(26)47)32(38)46(37(40)51)25-10-11-28-23(16-25)12-13-45(28)15-14-44(3)35(50)22-7-4-21(5-8-22)6-9-24-19-41-33-31(24)34(49)43-36(39)42-33/h4-5,7-8,10-13,16-20,38,47-48H,6,9,14-15H2,1-3H3,(H2,40,51)(H4,39,41,42,43,49)/b38-32+
• InChIKey: CYIKDKLFCOWBOG-WAQNPYFYSA-N
• XLogP: 4.79
• TPSA: 223.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide?

The IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide (CID 136625963) is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide.

What is the SMILES notation for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide?

The canonical SMILES for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)c2ccc(CCc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.

What is the InChIKey of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide?

The InChIKey is CYIKDKLFCOWBOG-WAQNPYFYSA-N. The full InChI is InChI=1S/C37H39N9O5/c1-20(2)26-17-27(30(48)18-29(26)47)32(38)46(37(40)51)25-10-11-28-23(16-25)12-13-45(28)15-14-44(3)35(50)22-7-4-21(5-8-22)6-9-24-19-41-33-31(24)34(49)43-36(39)42-33/h4-5,7-8,10-13,16-20,38,47-48H,6,9,14-15H2,1-3H3,(H2,40,51)(H4,39,41,42,43,49)/b38-32+.

What are the key properties of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide?

4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide has a molecular weight of 689.78 g/mol, XLogP of 4.79, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 136625963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).