N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol

C32H50N6O2 — CID 167460833

About N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol

N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol (PubChem CID 167460833) has the molecular formula C32H50N6O2 and a molecular weight of 550.79 g/mol. Its IUPAC name is N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol.

Molecular Properties

• Compound Name: N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol
• PubChem CID: 167460833
• Molecular Formula: C32H50N6O2
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.40
• IUPAC Name: N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol
• SMILES: CC(C)(O)O.Nc1ncnc2c1c(C1CCCCC1)cn2C1CCC(CNCCCNCCc2ccccc2)C1
• InChI: InChI=1S/C29H42N6.C3H8O2/c30-28-27-26(24-10-5-2-6-11-24)20-35(29(27)34-21-33-28)25-13-12-23(18-25)19-32-16-7-15-31-17-14-22-8-3-1-4-9-22;1-3(2,4)5/h1,3-4,8-9,20-21,23-25,31-32H,2,5-7,10-19H2,(H2,30,33,34);4-5H,1-2H3
• InChIKey: VZWDTAKOCGVOLV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 121.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol?

The IUPAC name of N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol (CID 167460833) is N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol.

What is the SMILES notation for N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol?

The canonical SMILES for N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol is CC(C)(O)O.Nc1ncnc2c1c(C1CCCCC1)cn2C1CCC(CNCCCNCCc2ccccc2)C1.

What is the InChIKey of N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol?

The InChIKey is VZWDTAKOCGVOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6.C3H8O2/c30-28-27-26(24-10-5-2-6-11-24)20-35(29(27)34-21-33-28)25-13-12-23(18-25)19-32-16-7-15-31-17-14-22-8-3-1-4-9-22;1-3(2,4)5/h1,3-4,8-9,20-21,23-25,31-32H,2,5-7,10-19H2,(H2,30,33,34);4-5H,1-2H3.

What are the key properties of N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol?

N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol has a molecular weight of 550.79 g/mol, XLogP of 4.92, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol is sourced from PubChem (CID 167460833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).