2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine

C25H32ClN7O2 — CID 142747794

IUPAC2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine
SMILESNc1nc(Cl)nc2c1nc(Cc1cc3c(cc1N1CCCC1)OCCO3)n2CCC1CCNCC1
InChIInChI=1S/C25H32ClN7O2/c26-25-30-23(27)22-24(31-25)33(10-5-16-3-6-28-7-4-16)21(29-22)14-17-13-19-20(35-12-11-34-19)15-18(17)32-8-1-2-9-32/h13,15-16,28H,1-12,14H2,(H2,27,30,31)
InChIKeyAMZCNWPARGLFPF-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.41
Rot. Bonds6

About 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine

2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine (PubChem CID 142747794) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine
PubChem CID142747794
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC Name2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine
SMILESNc1nc(Cl)nc2c1nc(Cc1cc3c(cc1N1CCCC1)OCCO3)n2CCC1CCNCC1
InChIInChI=1S/C25H32ClN7O2/c26-25-30-23(27)22-24(31-25)33(10-5-16-3-6-28-7-4-16)21(29-22)14-17-13-19-20(35-12-11-34-19)15-18(17)32-8-1-2-9-32/h13,15-16,28H,1-12,14H2,(H2,27,30,31)
InChIKeyAMZCNWPARGLFPF-UHFFFAOYSA-N
XLogP3.41
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine?
The IUPAC name of 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine (CID 142747794) is 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine?
The canonical SMILES for 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine is Nc1nc(Cl)nc2c1nc(Cc1cc3c(cc1N1CCCC1)OCCO3)n2CCC1CCNCC1.
What is the InChIKey of 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine?
The InChIKey is AMZCNWPARGLFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2/c26-25-30-23(27)22-24(31-25)33(10-5-16-3-6-28-7-4-16)21(29-22)14-17-13-19-20(35-12-11-34-19)15-18(17)32-8-1-2-9-32/h13,15-16,28H,1-12,14H2,(H2,27,30,31).
What are the key properties of 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine?
2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine has a molecular weight of 498.03 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(2-piperidin-4-ylethyl)-8-[(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine is sourced from PubChem (CID 142747794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).