(3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde

C32H40N6O3S — CID 143407617

About (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde

(3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde (PubChem CID 143407617) has the molecular formula C32H40N6O3S and a molecular weight of 588.78 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde
• PubChem CID: 143407617
• Molecular Formula: C32H40N6O3S
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.29
• IUPAC Name: (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde
• SMILES: CN1CCN(CCCc2cccc(Nc3nccc(-c4ccc(C=O)s4)n3)c2)CC1.COc1cc(CN)cc(OC)c1
• InChI: InChI=1S/C23H27N5OS.C9H13NO2/c1-27-12-14-28(15-13-27)11-3-5-18-4-2-6-19(16-18)25-23-24-10-9-21(26-23)22-8-7-20(17-29)30-22;1-11-8-3-7(6-10)4-9(5-8)12-2/h2,4,6-10,16-17H,3,5,11-15H2,1H3,(H,24,25,26);3-5H,6,10H2,1-2H3
• InChIKey: DXWZOSGRRYYYTO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

The IUPAC name of (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde (CID 143407617) is (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

The canonical SMILES for (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde is CN1CCN(CCCc2cccc(Nc3nccc(-c4ccc(C=O)s4)n3)c2)CC1.COc1cc(CN)cc(OC)c1.

What is the InChIKey of (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

The InChIKey is DXWZOSGRRYYYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS.C9H13NO2/c1-27-12-14-28(15-13-27)11-3-5-18-4-2-6-19(16-18)25-23-24-10-9-21(26-23)22-8-7-20(17-29)30-22;1-11-8-3-7(6-10)4-9(5-8)12-2/h2,4,6-10,16-17H,3,5,11-15H2,1H3,(H,24,25,26);3-5H,6,10H2,1-2H3.

What are the key properties of (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

(3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde has a molecular weight of 588.78 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 143407617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).