N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine

C24H37ClN10O — CID 145051987

About N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine

N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine (PubChem CID 145051987) has the molecular formula C24H37ClN10O and a molecular weight of 517.08 g/mol. Its IUPAC name is N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine
• PubChem CID: 145051987
• Molecular Formula: C24H37ClN10O
• Molecular Weight: 517.08 g/mol
• Exact Mass: 516.28
• IUPAC Name: N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine
• SMILES: Clc1nc(NCc2cn(CCNCCCNC3CCCCC3)nn2)c2ncn(C3CCCCO3)c2n1
• InChI: InChI=1S/C24H37ClN10O/c25-24-30-22(21-23(31-24)35(17-29-21)20-9-4-5-14-36-20)28-15-19-16-34(33-32-19)13-12-26-10-6-11-27-18-7-2-1-3-8-18/h16-18,20,26-27H,1-15H2,(H,28,30,31)
• InChIKey: RHPBMSMEQUQEAC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 119.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.08
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?

The IUPAC name of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine (CID 145051987) is N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine.

What is the SMILES notation for N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?

The canonical SMILES for N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine is Clc1nc(NCc2cn(CCNCCCNC3CCCCC3)nn2)c2ncn(C3CCCCO3)c2n1.

What is the InChIKey of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?

The InChIKey is RHPBMSMEQUQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN10O/c25-24-30-22(21-23(31-24)35(17-29-21)20-9-4-5-14-36-20)28-15-19-16-34(33-32-19)13-12-26-10-6-11-27-18-7-2-1-3-8-18/h16-18,20,26-27H,1-15H2,(H,28,30,31).

What are the key properties of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?

N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine has a molecular weight of 517.08 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine is sourced from PubChem (CID 145051987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).