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

C26H32N8S — CID 71817797

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H32N8S/c27-19-6-8-20(9-7-19)31-26-32-24(23-25(33-26)34(16-30-23)21-3-1-2-4-21)29-14-17-5-10-22(28-13-17)18-11-12-35-15-18/h5,10-13,15-16,19-21H,1-4,6-9,14,27H2,(H2,29,31,32,33)
InChIKeyZSROOGUOHWKJKB-UHFFFAOYSA-N
MW488.67 g/mol
LogP5.36
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine (PubChem CID 71817797) has the molecular formula C26H32N8S and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
PubChem CID71817797
Molecular FormulaC26H32N8S
Molecular Weight488.67 g/mol
Exact Mass488.25
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H32N8S/c27-19-6-8-20(9-7-19)31-26-32-24(23-25(33-26)34(16-30-23)21-3-1-2-4-21)29-14-17-5-10-22(28-13-17)18-11-12-35-15-18/h5,10-13,15-16,19-21H,1-4,6-9,14,27H2,(H2,29,31,32,33)
InChIKeyZSROOGUOHWKJKB-UHFFFAOYSA-N
XLogP5.36
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.36
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-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine (CID 71817797) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The InChIKey is ZSROOGUOHWKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8S/c27-19-6-8-20(9-7-19)31-26-32-24(23-25(33-26)34(16-30-23)21-3-1-2-4-21)29-14-17-5-10-22(28-13-17)18-11-12-35-15-18/h5,10-13,15-16,19-21H,1-4,6-9,14,27H2,(H2,29,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine has a molecular weight of 488.67 g/mol, XLogP of 5.36, 7 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-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 71817797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).