4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one

C32H50N8O2S2 — CID 129073209

About 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one

4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 129073209) has the molecular formula C32H50N8O2S2 and a molecular weight of 642.94 g/mol. Its IUPAC name is 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

• Compound Name: 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one
• PubChem CID: 129073209
• Molecular Formula: C32H50N8O2S2
• Molecular Weight: 642.94 g/mol
• Exact Mass: 642.35
• IUPAC Name: 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCC(C)(C)SSCCN)CC4)cc3OC)c12
• InChI: InChI=1S/C32H50N8O2S2/c1-5-6-7-14-35-30-29-26(36-31(34)37-30)11-15-40(29)23-25-9-8-24(21-27(25)42-4)22-38-16-18-39(19-17-38)28(41)10-12-32(2,3)44-43-20-13-33/h8-9,11,15,21H,5-7,10,12-14,16-20,22-23,33H2,1-4H3,(H3,34,35,36,37)
• InChIKey: DJOGJEMLMPKFRG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.94
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one?

The IUPAC name of 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one (CID 129073209) is 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one.

What is the SMILES notation for 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one?

The canonical SMILES for 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCC(C)(C)SSCCN)CC4)cc3OC)c12.

What is the InChIKey of 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one?

The InChIKey is DJOGJEMLMPKFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N8O2S2/c1-5-6-7-14-35-30-29-26(36-31(34)37-30)11-15-40(29)23-25-9-8-24(21-27(25)42-4)22-38-16-18-39(19-17-38)28(41)10-12-32(2,3)44-43-20-13-33/h8-9,11,15,21H,5-7,10,12-14,16-20,22-23,33H2,1-4H3,(H3,34,35,36,37).

What are the key properties of 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one?

4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 642.94 g/mol, XLogP of 5.22, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 129073209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).