4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

C96H136N24O14 — CID 159255866

About 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione

4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 159255866) has the molecular formula C96H136N24O14 and a molecular weight of 1850.30 g/mol. Its IUPAC name is 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
• PubChem CID: 159255866
• Molecular Formula: C96H136N24O14
• Molecular Weight: 1850.30 g/mol
• Exact Mass: 1849.07
• IUPAC Name: 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C(C)CC(=O)O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)CC(C)C(=O)O)CC4)ccc3OC)c12
• InChI: InChI=1S/2C32H46N8O5.C32H44N8O4/c1-4-5-6-11-35-30-29-25(36-32(33)37-30)10-13-40(29)21-24-19-23(7-8-26(24)45-3)20-38-14-16-39(17-15-38)28(42)9-12-34-27(41)18-22(2)31(43)44;1-4-5-6-11-34-30-29-25(36-32(33)37-30)10-13-40(29)21-24-19-23(7-8-26(24)45-3)20-38-14-16-39(17-15-38)27(41)9-12-35-31(44)22(2)18-28(42)43;1-4-5-6-11-34-30-29-25(35-32(33)36-30)9-12-39(29)21-24-19-23(7-8-26(24)44-3)20-37-14-16-38(17-15-37)27(41)10-13-40-28(42)18-22(2)31(40)43/h7-8,10,13,19,22H,4-6,9,11-12,14-18,20-21H2,1-3H3,(H,34,41)(H,43,44)(H3,33,35,36,37);7-8,10,13,19,22H,4-6,9,11-12,14-18,20-21H2,1-3H3,(H,35,44)(H,42,43)(H3,33,34,36,37);7-9,12,19,22H,4-6,10-11,13-18,20-21H2,1-3H3,(H3,33,34,35,36)
• InChIKey: KVWSECOCURYWDY-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 474.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.30
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?

The IUPAC name of 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione (CID 159255866) is 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione.

What is the SMILES notation for 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?

The canonical SMILES for 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C(C)CC(=O)O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)CC(C)C(=O)O)CC4)ccc3OC)c12.

What is the InChIKey of 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?

The InChIKey is KVWSECOCURYWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H46N8O5.C32H44N8O4/c1-4-5-6-11-35-30-29-25(36-32(33)37-30)10-13-40(29)21-24-19-23(7-8-26(24)45-3)20-38-14-16-39(17-15-38)28(42)9-12-34-27(41)18-22(2)31(43)44;1-4-5-6-11-34-30-29-25(36-32(33)37-30)10-13-40(29)21-24-19-23(7-8-26(24)45-3)20-38-14-16-39(17-15-38)27(41)9-12-35-31(44)22(2)18-28(42)43;1-4-5-6-11-34-30-29-25(35-32(33)36-30)9-12-39(29)21-24-19-23(7-8-26(24)44-3)20-37-14-16-38(17-15-37)27(41)10-13-40-28(42)18-22(2)31(40)43/h7-8,10,13,19,22H,4-6,9,11-12,14-18,20-21H2,1-3H3,(H,34,41)(H,43,44)(H3,33,35,36,37);7-8,10,13,19,22H,4-6,9,11-12,14-18,20-21H2,1-3H3,(H,35,44)(H,42,43)(H3,33,34,36,37);7-9,12,19,22H,4-6,10-11,13-18,20-21H2,1-3H3,(H3,33,34,35,36).

What are the key properties of 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione?

4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 1850.30 g/mol, XLogP of 8.97, 45 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 159255866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).