2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine

C22H27F2N7 — CID 56834943

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine
SMILESNC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H27F2N7/c23-13-5-10-18(17(24)11-13)28-22-29-19-12-26-21(27-15-8-6-14(25)7-9-15)30-20(19)31(22)16-3-1-2-4-16/h5,10-12,14-16H,1-4,6-9,25H2,(H,28,29)(H,26,27,30)
InChIKeyMKUCYQPSROSPGD-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.64
Rot. Bonds5

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine (PubChem CID 56834943) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine
PubChem CID56834943
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine
SMILESNC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H27F2N7/c23-13-5-10-18(17(24)11-13)28-22-29-19-12-26-21(27-15-8-6-14(25)7-9-15)30-20(19)31(22)16-3-1-2-4-16/h5,10-12,14-16H,1-4,6-9,25H2,(H,28,29)(H,26,27,30)
InChIKeyMKUCYQPSROSPGD-UHFFFAOYSA-N
XLogP4.64
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine (CID 56834943) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine is NC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine?
The InChIKey is MKUCYQPSROSPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7/c23-13-5-10-18(17(24)11-13)28-22-29-19-12-26-21(27-15-8-6-14(25)7-9-15)30-20(19)31(22)16-3-1-2-4-16/h5,10-12,14-16H,1-4,6-9,25H2,(H,28,29)(H,26,27,30).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine has a molecular weight of 427.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2,4-difluorophenyl)purine-2,8-diamine is sourced from PubChem (CID 56834943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).