3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H42N8O2 — CID 167125645

About 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167125645) has the molecular formula C29H42N8O2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 167125645
• Molecular Formula: C29H42N8O2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.34
• IUPAC Name: 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=C(/C=C/CN(C)C)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H42N8O2/c1-22(10-9-11-34(2)3)36-16-14-35(15-17-36)12-7-6-8-13-37-29-26(28(30)31-21-32-29)27(33-37)23-18-24(38-4)20-25(19-23)39-5/h9-10,18-21H,1,6-8,11-17H2,2-5H3,(H2,30,31,32)/b10-9+
• InChIKey: RZSZUCDCDOZDLH-MDZDMXLPSA-N
• XLogP: 3.51
• TPSA: 97.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 167125645) is 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C(/C=C/CN(C)C)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1.

What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is RZSZUCDCDOZDLH-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H42N8O2/c1-22(10-9-11-34(2)3)36-16-14-35(15-17-36)12-7-6-8-13-37-29-26(28(30)31-21-32-29)27(33-37)23-18-24(38-4)20-25(19-23)39-5/h9-10,18-21H,1,6-8,11-17H2,2-5H3,(H2,30,31,32)/b10-9+.

What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 534.71 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167125645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).