8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine

C26H32N8S — CID 118589951

IUPAC8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
SMILESNc1nc(NCc2ccc(-c3ccsc3)nc2)c2nc(C3CCCCC3N)n(C3CCCC3)c2n1
InChIInChI=1S/C26H32N8S/c27-20-8-4-3-7-19(20)24-31-22-23(32-26(28)33-25(22)34(24)18-5-1-2-6-18)30-14-16-9-10-21(29-13-16)17-11-12-35-15-17/h9-13,15,18-20H,1-8,14,27H2,(H3,28,30,32,33)
InChIKeyPUKCIBANRFBTAD-UHFFFAOYSA-N
MW488.67 g/mol
LogP5.24
Rot. Bonds6

About 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine

8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine (PubChem CID 118589951) has the molecular formula C26H32N8S and a molecular weight of 488.67 g/mol. Its IUPAC name is 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
PubChem CID118589951
Molecular FormulaC26H32N8S
Molecular Weight488.67 g/mol
Exact Mass488.25
IUPAC Name8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
SMILESNc1nc(NCc2ccc(-c3ccsc3)nc2)c2nc(C3CCCCC3N)n(C3CCCC3)c2n1
InChIInChI=1S/C26H32N8S/c27-20-8-4-3-7-19(20)24-31-22-23(32-26(28)33-25(22)34(24)18-5-1-2-6-18)30-14-16-9-10-21(29-13-16)17-11-12-35-15-17/h9-13,15,18-20H,1-8,14,27H2,(H3,28,30,32,33)
InChIKeyPUKCIBANRFBTAD-UHFFFAOYSA-N
XLogP5.24
TPSA120.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The IUPAC name of 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine (CID 118589951) is 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The canonical SMILES for 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine is Nc1nc(NCc2ccc(-c3ccsc3)nc2)c2nc(C3CCCCC3N)n(C3CCCC3)c2n1.
What is the InChIKey of 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The InChIKey is PUKCIBANRFBTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8S/c27-20-8-4-3-7-19(20)24-31-22-23(32-26(28)33-25(22)34(24)18-5-1-2-6-18)30-14-16-9-10-21(29-13-16)17-11-12-35-15-17/h9-13,15,18-20H,1-8,14,27H2,(H3,28,30,32,33).
What are the key properties of 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine?
8-(2-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 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 118589951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).