N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide

C30H29FN8O3 — CID 23732199

IUPACN-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide
SMILESCN(CCN(C)c1nc(NCc2ccc3c(c2)OCO3)c2ncn(Cc3cccc(F)c3)c2n1)C(=O)c1cccnc1
InChIInChI=1S/C30H29FN8O3/c1-37(29(40)22-6-4-10-32-16-22)11-12-38(2)30-35-27(33-15-20-8-9-24-25(14-20)42-19-41-24)26-28(36-30)39(18-34-26)17-21-5-3-7-23(31)13-21/h3-10,13-14,16,18H,11-12,15,17,19H2,1-2H3,(H,33,35,36)
InChIKeyVLIIADHAZTZIAY-UHFFFAOYSA-N
MW568.61 g/mol
LogP3.96
Rot. Bonds10

About N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide

N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide (PubChem CID 23732199) has the molecular formula C30H29FN8O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide
PubChem CID23732199
Molecular FormulaC30H29FN8O3
Molecular Weight568.61 g/mol
Exact Mass568.23
IUPAC NameN-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide
SMILESCN(CCN(C)c1nc(NCc2ccc3c(c2)OCO3)c2ncn(Cc3cccc(F)c3)c2n1)C(=O)c1cccnc1
InChIInChI=1S/C30H29FN8O3/c1-37(29(40)22-6-4-10-32-16-22)11-12-38(2)30-35-27(33-15-20-8-9-24-25(14-20)42-19-41-24)26-28(36-30)39(18-34-26)17-21-5-3-7-23(31)13-21/h3-10,13-14,16,18H,11-12,15,17,19H2,1-2H3,(H,33,35,36)
InChIKeyVLIIADHAZTZIAY-UHFFFAOYSA-N
XLogP3.96
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-methylamino]ethyl]-N,4-dimethylbenzamide
CID 23908225
1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(4-fluorophenyl)methyl]purin-2-yl]-2,5-dimethylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 23882743
1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea
CID 23849700
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 95800663
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
N-(1,3-benzodioxol-5-ylmethyl)-3-(imidazol-1-ylmethyl)-N-methylbenzamide
CID 122157430
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22542620
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide (CID 23732199) is N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide is CN(CCN(C)c1nc(NCc2ccc3c(c2)OCO3)c2ncn(Cc3cccc(F)c3)c2n1)C(=O)c1cccnc1.
What is the InChIKey of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is VLIIADHAZTZIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3/c1-37(29(40)22-6-4-10-32-16-22)11-12-38(2)30-35-27(33-15-20-8-9-24-25(14-20)42-19-41-24)26-28(36-30)39(18-34-26)17-21-5-3-7-23(31)13-21/h3-10,13-14,16,18H,11-12,15,17,19H2,1-2H3,(H,33,35,36).
What are the key properties of N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide?
N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(1,3-benzodioxol-5-ylmethylamino)-9-[(3-fluorophenyl)methyl]purin-2-yl]-methylamino]ethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 23732199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).