2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine

C25H30N8O — CID 155552580

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H30N8O/c26-17-5-7-18(8-6-17)30-25-31-23(22-24(32-25)33(15-28-22)20-3-1-2-4-20)29-19-9-10-21(27-13-19)16-11-12-34-14-16/h9-15,17-18,20H,1-8,26H2,(H2,29,30,31,32)
InChIKeyPYGTZVRFDCFIIR-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.02
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine (PubChem CID 155552580) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine
PubChem CID155552580
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H30N8O/c26-17-5-7-18(8-6-17)30-25-31-23(22-24(32-25)33(15-28-22)20-3-1-2-4-20)29-19-9-10-21(27-13-19)16-11-12-34-14-16/h9-15,17-18,20H,1-8,26H2,(H2,29,30,31,32)
InChIKeyPYGTZVRFDCFIIR-UHFFFAOYSA-N
XLogP5.02
TPSA119.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine (CID 155552580) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine is NC1CCC(Nc2nc(Nc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine?
The InChIKey is PYGTZVRFDCFIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c26-17-5-7-18(8-6-17)30-25-31-23(22-24(32-25)33(15-28-22)20-3-1-2-4-20)29-19-9-10-21(27-13-19)16-11-12-34-14-16/h9-15,17-18,20H,1-8,26H2,(H2,29,30,31,32).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine has a molecular weight of 458.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine is sourced from PubChem (CID 155552580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).