[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine

C40H48N10O2 — CID 54396658

IUPAC[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine
SMILESCCc1cccc(CO)c1.CCc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1.CN(C)c1ncnc2c1ncn2Cc1cccc(CO)c1
InChIInChI=1S/C16H19N5.C15H17N5O.C9H12O/c1-4-12-6-5-7-13(8-12)9-21-11-19-14-15(20(2)3)17-10-18-16(14)21;1-19(2)14-13-15(17-9-16-14)20(10-18-13)7-11-4-3-5-12(6-11)8-21;1-2-8-4-3-5-9(6-8)7-10/h5-8,10-11H,4,9H2,1-3H3;3-6,9-10,21H,7-8H2,1-2H3;3-6,10H,2,7H2,1H3
InChIKeyVKLOWUTUZFVWAB-UHFFFAOYSA-N
MW700.89 g/mol
LogP5.68
Rot. Bonds10

About [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine

[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine (PubChem CID 54396658) has the molecular formula C40H48N10O2 and a molecular weight of 700.89 g/mol. Its IUPAC name is [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine.

Molecular Properties

Compound Name[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine
PubChem CID54396658
Molecular FormulaC40H48N10O2
Molecular Weight700.89 g/mol
Exact Mass700.40
IUPAC Name[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine
SMILESCCc1cccc(CO)c1.CCc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1.CN(C)c1ncnc2c1ncn2Cc1cccc(CO)c1
InChIInChI=1S/C16H19N5.C15H17N5O.C9H12O/c1-4-12-6-5-7-13(8-12)9-21-11-19-14-15(20(2)3)17-10-18-16(14)21;1-19(2)14-13-15(17-9-16-14)20(10-18-13)7-11-4-3-5-12(6-11)8-21;1-2-8-4-3-5-9(6-8)7-10/h5-8,10-11H,4,9H2,1-3H3;3-6,9-10,21H,7-8H2,1-2H3;3-6,10H,2,7H2,1H3
InChIKeyVKLOWUTUZFVWAB-UHFFFAOYSA-N
XLogP5.68
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

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CID 25071518
CID 25071519
CID 25071519
CID 25071520
CID 25071520
CID 44818842
CID 44818842
CID 46224766
CID 46224766
CID 6538917
CID 6538917
CID 5271740
CID 5271740
CID 46224808
CID 46224808

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine?
The IUPAC name of [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine (CID 54396658) is [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine.
What is the SMILES notation for [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine?
The canonical SMILES for [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine is CCc1cccc(CO)c1.CCc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1.CN(C)c1ncnc2c1ncn2Cc1cccc(CO)c1.
What is the InChIKey of [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine?
The InChIKey is VKLOWUTUZFVWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5.C15H17N5O.C9H12O/c1-4-12-6-5-7-13(8-12)9-21-11-19-14-15(20(2)3)17-10-18-16(14)21;1-19(2)14-13-15(17-9-16-14)20(10-18-13)7-11-4-3-5-12(6-11)8-21;1-2-8-4-3-5-9(6-8)7-10/h5-8,10-11H,4,9H2,1-3H3;3-6,9-10,21H,7-8H2,1-2H3;3-6,10H,2,7H2,1H3.
What are the key properties of [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine?
[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine has a molecular weight of 700.89 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methanol;(3-ethylphenyl)methanol;9-[(3-ethylphenyl)methyl]-N,N-dimethylpurin-6-amine is sourced from PubChem (CID 54396658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).