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

C25H30N8S — CID 155564722

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H30N8S/c26-16-7-9-17(10-8-16)30-25-31-23(22-24(32-25)33(15-28-22)19-4-1-2-5-19)29-18-11-12-20(27-14-18)21-6-3-13-34-21/h3,6,11-17,19H,1-2,4-5,7-10,26H2,(H2,29,30,31,32)
InChIKeyLMJRKXMSFXXSRL-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.49
Rot. Bonds6

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine (PubChem CID 155564722) has the molecular formula C25H30N8S and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine
PubChem CID155564722
Molecular FormulaC25H30N8S
Molecular Weight474.64 g/mol
Exact Mass474.23
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H30N8S/c26-16-7-9-17(10-8-16)30-25-31-23(22-24(32-25)33(15-28-22)19-4-1-2-5-19)29-18-11-12-20(27-14-18)21-6-3-13-34-21/h3,6,11-17,19H,1-2,4-5,7-10,26H2,(H2,29,30,31,32)
InChIKeyLMJRKXMSFXXSRL-UHFFFAOYSA-N
XLogP5.49
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.49
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-2-yl-3-pyridinyl)purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine (CID 155564722) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine is NC1CCC(Nc2nc(Nc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine?
The InChIKey is LMJRKXMSFXXSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8S/c26-16-7-9-17(10-8-16)30-25-31-23(22-24(32-25)33(15-28-22)19-4-1-2-5-19)29-18-11-12-20(27-14-18)21-6-3-13-34-21/h3,6,11-17,19H,1-2,4-5,7-10,26H2,(H2,29,30,31,32).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine has a molecular weight of 474.64 g/mol, XLogP of 5.49, 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-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine is sourced from PubChem (CID 155564722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).