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

C22H28FN7 — CID 57392289

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
SMILESNC1CCC(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H28FN7/c23-17-7-3-4-8-18(17)27-22-28-19-13-25-21(26-15-11-9-14(24)10-12-15)29-20(19)30(22)16-5-1-2-6-16/h3-4,7-8,13-16H,1-2,5-6,9-12,24H2,(H,27,28)(H,25,26,29)
InChIKeyORAWIJDEGBHDCO-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.51
Rot. Bonds5

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine (PubChem CID 57392289) has the molecular formula C22H28FN7 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
PubChem CID57392289
Molecular FormulaC22H28FN7
Molecular Weight409.51 g/mol
Exact Mass409.24
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
SMILESNC1CCC(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C22H28FN7/c23-17-7-3-4-8-18(17)27-22-28-19-13-25-21(26-15-11-9-14(24)10-12-15)29-20(19)30(22)16-5-1-2-6-16/h3-4,7-8,13-16H,1-2,5-6,9-12,24H2,(H,27,28)(H,25,26,29)
InChIKeyORAWIJDEGBHDCO-UHFFFAOYSA-N
XLogP4.51
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane
CID 159789351
[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
CID 123490212
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-[(4-methoxyphenyl)methyl]purine-2,8-diamine;dihydrochloride
CID 70279442
2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine
CID 70320390
[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 58772881
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine (CID 57392289) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine is NC1CCC(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine?
The InChIKey is ORAWIJDEGBHDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7/c23-17-7-3-4-8-18(17)27-22-28-19-13-25-21(26-15-11-9-14(24)10-12-15)29-20(19)30(22)16-5-1-2-6-16/h3-4,7-8,13-16H,1-2,5-6,9-12,24H2,(H,27,28)(H,25,26,29).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine has a molecular weight of 409.51 g/mol, XLogP of 4.51, 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-fluorophenyl)purine-2,8-diamine is sourced from PubChem (CID 57392289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).