2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine

C26H46ClN7 — CID 18001693

IUPAC2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine
SMILESCCCCCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCNCCC
InChIInChI=1S/C20H31ClN6.C6H15N/c1-2-3-4-7-15-10-12-26(13-11-15)25-18-17-19(24-20(21)23-18)27(14-22-17)16-8-5-6-9-16;1-3-5-7-6-4-2/h14-16H,2-13H2,1H3,(H,23,24,25);7H,3-6H2,1-2H3
InChIKeyGBYMFKGXYLDJKO-UHFFFAOYSA-N
MW492.16 g/mol
LogP6.61
Rot. Bonds11

About 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine

2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine (PubChem CID 18001693) has the molecular formula C26H46ClN7 and a molecular weight of 492.16 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine
PubChem CID18001693
Molecular FormulaC26H46ClN7
Molecular Weight492.16 g/mol
Exact Mass491.35
IUPAC Name2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine
SMILESCCCCCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCNCCC
InChIInChI=1S/C20H31ClN6.C6H15N/c1-2-3-4-7-15-10-12-26(13-11-15)25-18-17-19(24-20(21)23-18)27(14-22-17)16-8-5-6-9-16;1-3-5-7-6-4-2/h14-16H,2-13H2,1H3,(H,23,24,25);7H,3-6H2,1-2H3
InChIKeyGBYMFKGXYLDJKO-UHFFFAOYSA-N
XLogP6.61
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine?
The IUPAC name of 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine (CID 18001693) is 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine.
What is the SMILES notation for 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine?
The canonical SMILES for 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine is CCCCCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCNCCC.
What is the InChIKey of 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine?
The InChIKey is GBYMFKGXYLDJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN6.C6H15N/c1-2-3-4-7-15-10-12-26(13-11-15)25-18-17-19(24-20(21)23-18)27(14-22-17)16-8-5-6-9-16;1-3-5-7-6-4-2/h14-16H,2-13H2,1H3,(H,23,24,25);7H,3-6H2,1-2H3.
What are the key properties of 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine?
2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine has a molecular weight of 492.16 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine is sourced from PubChem (CID 18001693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).