2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate

C28H40N8O8 — CID 24860459

About 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate

2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate (PubChem CID 24860459) has the molecular formula C28H40N8O8 and a molecular weight of 616.68 g/mol. Its IUPAC name is 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate.

Molecular Properties

• Compound Name: 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate
• PubChem CID: 24860459
• Molecular Formula: C28H40N8O8
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.30
• IUPAC Name: 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate
• SMILES: O=COCCN(CCOC=O)c1nc(N2CCCCC2)c2nc(N(CCOC=O)CCOC=O)nc(N3CCCCC3)c2n1
• InChI: InChI=1S/C28H40N8O8/c37-19-41-15-11-35(12-16-42-20-38)27-30-24-23(25(31-27)33-7-3-1-4-8-33)29-28(32-26(24)34-9-5-2-6-10-34)36(13-17-43-21-39)14-18-44-22-40/h19-22H,1-18H2
• InChIKey: BQYYXJQPCJBXLF-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 169.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate?

The IUPAC name of 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate (CID 24860459) is 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate.

What is the SMILES notation for 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate?

The canonical SMILES for 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate is O=COCCN(CCOC=O)c1nc(N2CCCCC2)c2nc(N(CCOC=O)CCOC=O)nc(N3CCCCC3)c2n1.

What is the InChIKey of 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate?

The InChIKey is BQYYXJQPCJBXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O8/c37-19-41-15-11-35(12-16-42-20-38)27-30-24-23(25(31-27)33-7-3-1-4-8-33)29-28(32-26(24)34-9-5-2-6-10-34)36(13-17-43-21-39)14-18-44-22-40/h19-22H,1-18H2.

What are the key properties of 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate?

2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate has a molecular weight of 616.68 g/mol, XLogP of 0.71, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(2-formyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-formyloxyethyl)amino]ethyl formate is sourced from PubChem (CID 24860459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).