3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide

C22H24N6O — CID 70984061

IUPAC3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2c(NC3CC4CC3C4)ncnc21
InChIInChI=1S/C22H24N6O/c1-12-2-3-14(22(29)26-16-4-5-16)9-18(12)28-11-25-19-20(23-10-24-21(19)28)27-17-8-13-6-15(17)7-13/h2-3,9-11,13,15-17H,4-8H2,1H3,(H,26,29)(H,23,24,27)
InChIKeyPUSDSGLYDRDWGC-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.23
Rot. Bonds5

About 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide

3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 70984061) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID70984061
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2c(NC3CC4CC3C4)ncnc21
InChIInChI=1S/C22H24N6O/c1-12-2-3-14(22(29)26-16-4-5-16)9-18(12)28-11-25-19-20(23-10-24-21(19)28)27-17-8-13-6-15(17)7-13/h2-3,9-11,13,15-17H,4-8H2,1H3,(H,26,29)(H,23,24,27)
InChIKeyPUSDSGLYDRDWGC-UHFFFAOYSA-N
XLogP3.23
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide
CID 68527878
N-cyclopropyl-4-methyl-3-(6-pyrimidin-5-ylpurin-9-yl)benzamide
CID 11610403
N-cyclopropyl-3-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-4-methylbenzamide
CID 11531550
N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide
CID 11502193
3-[6-(cyclobutylamino)-3,6-dihydropurin-9-yl]-N-cyclopropyl-4-methylbenzamide
CID 143074294
3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 143074273
[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid
CID 129359426
3-[5-amino-4-[3-(ethylcarbamoyl)benzoyl]imidazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 24860659
3-[2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-(4-methyl-2-pyridinyl)benzamide
CID 68928690
N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide
CID 69228839
N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
CID 68531729
4-(2-bicyclo[2.2.1]heptanylamino)-N-cyclopropylbenzamide
CID 61309160

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide (CID 70984061) is 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2c(NC3CC4CC3C4)ncnc21.
What is the InChIKey of 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is PUSDSGLYDRDWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-12-2-3-14(22(29)26-16-4-5-16)9-18(12)28-11-25-19-20(23-10-24-21(19)28)27-17-8-13-6-15(17)7-13/h2-3,9-11,13,15-17H,4-8H2,1H3,(H,26,29)(H,23,24,27).
What are the key properties of 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide?
3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 388.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 70984061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).