1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde

C33H40N6O4S — CID 143407581

About 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde

1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde (PubChem CID 143407581) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde
• PubChem CID: 143407581
• Molecular Formula: C33H40N6O4S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.28
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde
• SMILES: CNCc1ccc2c(c1)OCO2.O=Cc1ccc(-c2ccnc(Nc3ccc(CCCN4CCN(CCO)CC4)cc3)n2)s1
• InChI: InChI=1S/C24H29N5O2S.C9H11NO2/c30-17-16-29-14-12-28(13-15-29)11-1-2-19-3-5-20(6-4-19)26-24-25-10-9-22(27-24)23-8-7-21(18-31)32-23;1-10-5-7-2-3-8-9(4-7)12-6-11-8/h3-10,18,30H,1-2,11-17H2,(H,25,26,27);2-4,10H,5-6H2,1H3
• InChIKey: AVHUNOKJXASPBY-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde (CID 143407581) is 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde is CNCc1ccc2c(c1)OCO2.O=Cc1ccc(-c2ccnc(Nc3ccc(CCCN4CCN(CCO)CC4)cc3)n2)s1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

The InChIKey is AVHUNOKJXASPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S.C9H11NO2/c30-17-16-29-14-12-28(13-15-29)11-1-2-19-3-5-20(6-4-19)26-24-25-10-9-22(27-24)23-8-7-21(18-31)32-23;1-10-5-7-2-3-8-9(4-7)12-6-11-8/h3-10,18,30H,1-2,11-17H2,(H,25,26,27);2-4,10H,5-6H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde?

1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde has a molecular weight of 616.79 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 143407581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).