6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid

C38H58N10O5 — CID 146942009

About 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid

6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid (PubChem CID 146942009) has the molecular formula C38H58N10O5 and a molecular weight of 734.95 g/mol. Its IUPAC name is 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid.

Molecular Properties

• Compound Name: 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid
• PubChem CID: 146942009
• Molecular Formula: C38H58N10O5
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.46
• IUPAC Name: 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid
• SMILES: [H]/N=C(/CCCCNC(=O)CCCC(=O)NCCCN1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(OC)c2)CC1)C(=O)O
• InChI: InChI=1S/C38H58N10O5/c1-3-4-6-17-43-36-35-31(44-38(40)45-36)15-20-48(35)27-29-14-13-28(25-32(29)53-2)26-47-23-21-46(22-24-47)19-9-18-42-34(50)12-8-11-33(49)41-16-7-5-10-30(39)37(51)52/h13-15,20,25,39H,3-12,16-19,21-24,26-27H2,1-2H3,(H,41,49)(H,42,50)(H,51,52)(H3,40,43,44,45)/b39-30-
• InChIKey: AHBABAJXKAWSRN-RRCMXBARSA-N
• XLogP: 3.86
• TPSA: 203.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid?

The IUPAC name of 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid (CID 146942009) is 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid.

What is the SMILES notation for 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid?

The canonical SMILES for 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid is [H]/N=C(/CCCCNC(=O)CCCC(=O)NCCCN1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(OC)c2)CC1)C(=O)O.

What is the InChIKey of 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid?

The InChIKey is AHBABAJXKAWSRN-RRCMXBARSA-N. The full InChI is InChI=1S/C38H58N10O5/c1-3-4-6-17-43-36-35-31(44-38(40)45-36)15-20-48(35)27-29-14-13-28(25-32(29)53-2)26-47-23-21-46(22-24-47)19-9-18-42-34(50)12-8-11-33(49)41-16-7-5-10-30(39)37(51)52/h13-15,20,25,39H,3-12,16-19,21-24,26-27H2,1-2H3,(H,41,49)(H,42,50)(H,51,52)(H3,40,43,44,45)/b39-30-.

What are the key properties of 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid?

6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid has a molecular weight of 734.95 g/mol, XLogP of 3.86, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid is sourced from PubChem (CID 146942009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).