2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde

C30H48N8O — CID 170590542

About 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde

2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde (PubChem CID 170590542) has the molecular formula C30H48N8O and a molecular weight of 536.77 g/mol. Its IUPAC name is 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde
• PubChem CID: 170590542
• Molecular Formula: C30H48N8O
• Molecular Weight: 536.77 g/mol
• Exact Mass: 536.40
• IUPAC Name: 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde
• SMILES: CNC1(CN(CC=O)c2ccc(CN3CCC(C)(C)CC3)cc2)CCN(c2cc(NCCCN)ncn2)CC1
• InChI: InChI=1S/C30H48N8O/c1-29(2)9-15-36(16-10-29)22-25-5-7-26(8-6-25)38(19-20-39)23-30(32-3)11-17-37(18-12-30)28-21-27(34-24-35-28)33-14-4-13-31/h5-8,20-21,24,32H,4,9-19,22-23,31H2,1-3H3,(H,33,34,35)
• InChIKey: ZDQQZJAVBZIJMJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 102.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.77
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde?

The IUPAC name of 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde (CID 170590542) is 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde.

What is the SMILES notation for 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde?

The canonical SMILES for 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde is CNC1(CN(CC=O)c2ccc(CN3CCC(C)(C)CC3)cc2)CCN(c2cc(NCCCN)ncn2)CC1.

What is the InChIKey of 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde?

The InChIKey is ZDQQZJAVBZIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8O/c1-29(2)9-15-36(16-10-29)22-25-5-7-26(8-6-25)38(19-20-39)23-30(32-3)11-17-37(18-12-30)28-21-27(34-24-35-28)33-14-4-13-31/h5-8,20-21,24,32H,4,9-19,22-23,31H2,1-3H3,(H,33,34,35).

What are the key properties of 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde?

2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde has a molecular weight of 536.77 g/mol, XLogP of 3.12, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[1-[6-(3-aminopropylamino)pyrimidin-4-yl]-4-(methylamino)piperidin-4-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]anilino]acetaldehyde is sourced from PubChem (CID 170590542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).