1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde

C32H42N6O2 — CID 143861801

About 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde

1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde (PubChem CID 143861801) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde
• PubChem CID: 143861801
• Molecular Formula: C32H42N6O2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.34
• IUPAC Name: 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde
• SMILES: CCC(CCCN)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN4CCCC4C=O)c3)n2)cc1
• InChI: InChI=1S/C32H42N6O2/c1-2-24(5-3-14-33)25-7-9-26(10-8-25)30-13-15-34-32(36-30)35-28-11-12-31(37-17-19-40-20-18-37)27(21-28)22-38-16-4-6-29(38)23-39/h7-13,15,21,23-24,29H,2-6,14,16-20,22,33H2,1H3,(H,34,35,36)
• InChIKey: AXEVXVNLFPPMAF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde?

The IUPAC name of 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde (CID 143861801) is 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde.

What is the SMILES notation for 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde?

The canonical SMILES for 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde is CCC(CCCN)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN4CCCC4C=O)c3)n2)cc1.

What is the InChIKey of 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde?

The InChIKey is AXEVXVNLFPPMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O2/c1-2-24(5-3-14-33)25-7-9-26(10-8-25)30-13-15-34-32(36-30)35-28-11-12-31(37-17-19-40-20-18-37)27(21-28)22-38-16-4-6-29(38)23-39/h7-13,15,21,23-24,29H,2-6,14,16-20,22,33H2,1H3,(H,34,35,36).

What are the key properties of 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde?

1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde has a molecular weight of 542.73 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 143861801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).