N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide

C23H21N5O2 — CID 11502193

IUPACN-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2c(-c3cccc(CO)c3)ncnc21
InChIInChI=1S/C23H21N5O2/c1-14-5-6-17(23(30)27-18-7-8-18)10-19(14)28-13-26-21-20(24-12-25-22(21)28)16-4-2-3-15(9-16)11-29/h2-6,9-10,12-13,18,29H,7-8,11H2,1H3,(H,27,30)
InChIKeyJJZBZNJBRUKTEJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.18
Rot. Bonds5

About N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide

N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide (PubChem CID 11502193) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide
PubChem CID11502193
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2c(-c3cccc(CO)c3)ncnc21
InChIInChI=1S/C23H21N5O2/c1-14-5-6-17(23(30)27-18-7-8-18)10-19(14)28-13-26-21-20(24-12-25-22(21)28)16-4-2-3-15(9-16)11-29/h2-6,9-10,12-13,18,29H,7-8,11H2,1H3,(H,27,30)
InChIKeyJJZBZNJBRUKTEJ-UHFFFAOYSA-N
XLogP3.18
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide
CID 68527878
N-cyclopropyl-3-[4-[3-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-methylbenzamide
CID 58900045
3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide
CID 70984061
3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 143074273
N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
CID 68531729
N-cyclopropyl-2-[3-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 121497473
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide
CID 58269141
3-[5-amino-4-[3-(ethylcarbamoyl)benzoyl]imidazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 24860659
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide (CID 11502193) is N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2c(-c3cccc(CO)c3)ncnc21.
What is the InChIKey of N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide?
The InChIKey is JJZBZNJBRUKTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-14-5-6-17(23(30)27-18-7-8-18)10-19(14)28-13-26-21-20(24-12-25-22(21)28)16-4-2-3-15(9-16)11-29/h2-6,9-10,12-13,18,29H,7-8,11H2,1H3,(H,27,30).
What are the key properties of N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide?
N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide has a molecular weight of 399.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide is sourced from PubChem (CID 11502193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).