4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide

C21H19ClN6O2 — CID 121390711

IUPAC4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
SMILESCOc1ccc(CNc2nc(Cl)nc3c2ncn3Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H19ClN6O2/c1-30-16-8-4-13(5-9-16)10-24-19-17-20(27-21(22)26-19)28(12-25-17)11-14-2-6-15(7-3-14)18(23)29/h2-9,12H,10-11H2,1H3,(H2,23,29)(H,24,26,27)
InChIKeyBOWSITVANNTRCW-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.25
Rot. Bonds7

About 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide

4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide (PubChem CID 121390711) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
PubChem CID121390711
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
SMILESCOc1ccc(CNc2nc(Cl)nc3c2ncn3Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H19ClN6O2/c1-30-16-8-4-13(5-9-16)10-24-19-17-20(27-21(22)26-19)28(12-25-17)11-14-2-6-15(7-3-14)18(23)29/h2-9,12H,10-11H2,1H3,(H2,23,29)(H,24,26,27)
InChIKeyBOWSITVANNTRCW-UHFFFAOYSA-N
XLogP3.25
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722633
2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722651
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
CID 56683479
(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
CID 162672222
tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate
CID 121379513
2-chloro-N-[(4-methoxyphenyl)methyl]pteridin-4-amine
CID 82459612
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide?
The IUPAC name of 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide (CID 121390711) is 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide.
What is the SMILES notation for 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide?
The canonical SMILES for 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide is COc1ccc(CNc2nc(Cl)nc3c2ncn3Cc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide?
The InChIKey is BOWSITVANNTRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-30-16-8-4-13(5-9-16)10-24-19-17-20(27-21(22)26-19)28(12-25-17)11-14-2-6-15(7-3-14)18(23)29/h2-9,12H,10-11H2,1H3,(H2,23,29)(H,24,26,27).
What are the key properties of 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide?
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide has a molecular weight of 422.88 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide is sourced from PubChem (CID 121390711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).