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

C32H48N8O8 — CID 24860460

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

2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate (PubChem CID 24860460) has the molecular formula C32H48N8O8 and a molecular weight of 672.78 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate
• PubChem CID: 24860460
• Molecular Formula: C32H48N8O8
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.36
• IUPAC Name: 2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate
• SMILES: CC(=O)OCCN(CCOC(C)=O)c1nc(N2CCCCC2)c2nc(N(CCOC(C)=O)CCOC(C)=O)nc(N3CCCCC3)c2n1
• InChI: InChI=1S/C32H48N8O8/c1-23(41)45-19-15-39(16-20-46-24(2)42)31-33-27-28(29(35-31)37-11-7-5-8-12-37)34-32(36-30(27)38-13-9-6-10-14-38)40(17-21-47-25(3)43)18-22-48-26(4)44/h5-22H2,1-4H3
• InChIKey: NAQKJRWKMHLFAE-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 169.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate?

The IUPAC name of 2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate (CID 24860460) is 2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate.

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

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

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

The InChIKey is NAQKJRWKMHLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N8O8/c1-23(41)45-19-15-39(16-20-46-24(2)42)31-33-27-28(29(35-31)37-11-7-5-8-12-37)34-32(36-30(27)38-13-9-6-10-14-38)40(17-21-47-25(3)43)18-22-48-26(4)44/h5-22H2,1-4H3.

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

2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate has a molecular weight of 672.78 g/mol, XLogP of 2.27, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyloxyethyl-[2-[bis(2-acetyloxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl acetate is sourced from PubChem (CID 24860460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).