2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

C26H48N9O2P — CID 118136602

About 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 118136602) has the molecular formula C26H48N9O2P and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 118136602
• Molecular Formula: C26H48N9O2P
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.37
• IUPAC Name: 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
• SMILES: Nc1nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)nc(N2CCN(C3=P(O)(O)C3)CC2)n1
• InChI: InChI=1S/C26H48N9O2P/c27-24-31-25(33-26(32-24)35-15-13-34(14-16-35)23-19-38(23,36)37)30-18-21-9-7-20(8-10-21)17-28-11-4-12-29-22-5-2-1-3-6-22/h20-22,28-29,36-37H,1-19H2,(H3,27,30,31,32,33)
• InChIKey: BPCDNHIVELXWPH-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 147.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine (CID 118136602) is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine is Nc1nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)nc(N2CCN(C3=P(O)(O)C3)CC2)n1.

What is the InChIKey of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

The InChIKey is BPCDNHIVELXWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N9O2P/c27-24-31-25(33-26(32-24)35-15-13-34(14-16-35)23-19-38(23,36)37)30-18-21-9-7-20(8-10-21)17-28-11-4-12-29-22-5-2-1-3-6-22/h20-22,28-29,36-37H,1-19H2,(H3,27,30,31,32,33).

What are the key properties of 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine?

2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 549.71 g/mol, XLogP of 1.67, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(1,1-dihydroxy-1λ5-phosphacyclopropen-2-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118136602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).