2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine

C21H34N8O4 — CID 59037545

About 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine

2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine (PubChem CID 59037545) has the molecular formula C21H34N8O4 and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine
• PubChem CID: 59037545
• Molecular Formula: C21H34N8O4
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.29
• IUPAC Name: 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine
• SMILES: [2H]OCN(CO[2H])c1nc(N2CCCCC2)c2nc(N(CO[2H])COC)nc(N3CCCCC3)c2n1
• InChI: InChI=1S/C21H34N8O4/c1-33-15-29(14-32)21-23-17-16(19(25-21)27-10-6-3-7-11-27)22-20(28(12-30)13-31)24-18(17)26-8-4-2-5-9-26/h30-32H,2-15H2,1H3/i30D,31D,32D
• InChIKey: KLVNRXGLFFURCW-VLGNBWEKSA-N
• XLogP: 0.47
• TPSA: 134.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine?

The IUPAC name of 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine (CID 59037545) is 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine.

What is the SMILES notation for 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine?

The canonical SMILES for 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine is [2H]OCN(CO[2H])c1nc(N2CCCCC2)c2nc(N(CO[2H])COC)nc(N3CCCCC3)c2n1.

What is the InChIKey of 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine?

The InChIKey is KLVNRXGLFFURCW-VLGNBWEKSA-N. The full InChI is InChI=1S/C21H34N8O4/c1-33-15-29(14-32)21-23-17-16(19(25-21)27-10-6-3-7-11-27)22-20(28(12-30)13-31)24-18(17)26-8-4-2-5-9-26/h30-32H,2-15H2,1H3/i30D,31D,32D.

What are the key properties of 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine?

2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine has a molecular weight of 465.57 g/mol, XLogP of 0.47, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N,6-N-tris(deuteriooxymethyl)-2-N-(methoxymethyl)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 59037545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).