7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C29H39N9O2 — CID 146328561

About 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 146328561) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
• PubChem CID: 146328561
• Molecular Formula: C29H39N9O2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.32
• IUPAC Name: 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
• SMILES: CCCC(N)Nc1nc(N)nc2cnn(Cc3ccc(Oc4ccc(CN5CCN(C)CC5)cc4)cc3OC)c12
• InChI: InChI=1S/C29H39N9O2/c1-4-5-26(30)34-28-27-24(33-29(31)35-28)17-32-38(27)19-21-8-11-23(16-25(21)39-3)40-22-9-6-20(7-10-22)18-37-14-12-36(2)13-15-37/h6-11,16-17,26H,4-5,12-15,18-19,30H2,1-3H3,(H3,31,33,34,35)
• InChIKey: JPWFQUMWAORSBM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 132.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The IUPAC name of 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 146328561) is 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

What is the SMILES notation for 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The canonical SMILES for 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCC(N)Nc1nc(N)nc2cnn(Cc3ccc(Oc4ccc(CN5CCN(C)CC5)cc4)cc3OC)c12.

What is the InChIKey of 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The InChIKey is JPWFQUMWAORSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-4-5-26(30)34-28-27-24(33-29(31)35-28)17-32-38(27)19-21-8-11-23(16-25(21)39-3)40-22-9-6-20(7-10-22)18-37-14-12-36(2)13-15-37/h6-11,16-17,26H,4-5,12-15,18-19,30H2,1-3H3,(H3,31,33,34,35).

What are the key properties of 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 545.69 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 146328561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).