2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

C24H44N8O4 — CID 16755882

About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16755882) has the molecular formula C24H44N8O4 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 16755882
• Molecular Formula: C24H44N8O4
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.35
• IUPAC Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• SMILES: CCCCCNc1nc(N(CCO)CCO)nc2c(NCCCCC)nc(N(CCO)CCO)nc12
• InChI: InChI=1S/C24H44N8O4/c1-3-5-7-9-25-21-19-20(28-23(29-21)31(11-15-33)12-16-34)22(26-10-8-6-4-2)30-24(27-19)32(13-17-35)14-18-36/h33-36H,3-18H2,1-2H3,(H,25,28,29)(H,26,27,30)
• InChIKey: AYNNPQHOGCKVLD-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 163.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16755882) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

What is the SMILES notation for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is CCCCCNc1nc(N(CCO)CCO)nc2c(NCCCCC)nc(N(CCO)CCO)nc12.

What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The InChIKey is AYNNPQHOGCKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N8O4/c1-3-5-7-9-25-21-19-20(28-23(29-21)31(11-15-33)12-16-34)22(26-10-8-6-4-2)30-24(27-19)32(13-17-35)14-18-36/h33-36H,3-18H2,1-2H3,(H,25,28,29)(H,26,27,30).

What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 508.67 g/mol, XLogP of 1.21, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16755882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).