4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C20H25ClN7O2P — CID 57009604

About 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 57009604) has the molecular formula C20H25ClN7O2P and a molecular weight of 461.89 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 57009604
• Molecular Formula: C20H25ClN7O2P
• Molecular Weight: 461.89 g/mol
• Exact Mass: 461.15
• IUPAC Name: 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: COP(C)(=O)CN1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1
• InChI: InChI=1S/C20H25ClN7O2P/c1-30-31(2,29)13-28-8-6-15(7-9-28)26-20-22-11-17-18(27-20)19(24-12-23-17)25-16-5-3-4-14(21)10-16/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,22,26,27)(H,23,24,25)
• InChIKey: IPCJXHFBDBFOJH-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.89
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 57009604) is 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is COP(C)(=O)CN1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1.

What is the InChIKey of 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is IPCJXHFBDBFOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN7O2P/c1-30-31(2,29)13-28-8-6-15(7-9-28)26-20-22-11-17-18(27-20)19(24-12-23-17)25-16-5-3-4-14(21)10-16/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,22,26,27)(H,23,24,25).

What are the key properties of 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 461.89 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 57009604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).