1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane

C37H58N8O4 — CID 145302023

About 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane

1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane (PubChem CID 145302023) has the molecular formula C37H58N8O4 and a molecular weight of 678.92 g/mol. Its IUPAC name is 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
• PubChem CID: 145302023
• Molecular Formula: C37H58N8O4
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.46
• IUPAC Name: 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
• SMILES: CCCCC.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCOCCN5C(=O)CCC5=O)CC4)cc3OC)c12
• InChI: InChI=1S/C32H46N8O4.C5H12/c1-3-4-5-11-34-31-30-26(35-32(33)36-31)10-12-39(30)23-25-7-6-24(21-27(25)43-2)22-38-15-13-37(14-16-38)17-19-44-20-18-40-28(41)8-9-29(40)42;1-3-5-4-2/h6-7,10,12,21H,3-5,8-9,11,13-20,22-23H2,1-2H3,(H3,33,34,35,36);3-5H2,1-2H3
• InChIKey: VSFUGUGKFVVRTD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane?

The IUPAC name of 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane (CID 145302023) is 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane.

What is the SMILES notation for 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane?

The canonical SMILES for 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane is CCCCC.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCOCCN5C(=O)CCC5=O)CC4)cc3OC)c12.

What is the InChIKey of 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane?

The InChIKey is VSFUGUGKFVVRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N8O4.C5H12/c1-3-4-5-11-34-31-30-26(35-32(33)36-31)10-12-39(30)23-25-7-6-24(21-27(25)43-2)22-38-15-13-37(14-16-38)17-19-44-20-18-40-28(41)8-9-29(40)42;1-3-5-4-2/h6-7,10,12,21H,3-5,8-9,11,13-20,22-23H2,1-2H3,(H3,33,34,35,36);3-5H2,1-2H3.

What are the key properties of 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane?

1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane has a molecular weight of 678.92 g/mol, XLogP of 5.15, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane is sourced from PubChem (CID 145302023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).