N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine

C44H41F3N24O — CID 161070307

IUPACN-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCc1cc(CNc2ncnc3nc[nH]c23)on1.FC(F)(F)c1cccc(CCNc2ncnc3nc[nH]c23)c1.c1c[nH]c(CNc2ncnc3nc[nH]c23)n1.c1cncc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H12F3N5.C11H10N6.C10H10N6O.C9H9N7/c15-14(16,17)10-3-1-2-9(6-10)4-5-18-12-11-13(20-7-19-11)22-8-21-12;1-2-8(4-12-3-1)5-13-10-9-11(15-6-14-9)17-7-16-10;1-6-2-7(17-16-6)3-11-9-8-10(13-4-12-8)15-5-14-9;1-2-11-6(10-1)3-12-8-7-9(14-4-13-7)16-5-15-8/h1-3,6-8H,4-5H2,(H2,18,19,20,21,22);1-4,6-7H,5H2,(H2,13,14,15,16,17);2,4-5H,3H2,1H3,(H2,11,12,13,14,15);1-2,4-5H,3H2,(H,10,11)(H2,12,13,14,15,16)
InChIKeyUEOKNLFPCJBSHZ-UHFFFAOYSA-N
MW978.97 g/mol
LogP6.34
Rot. Bonds13

About N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine

N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 161070307) has the molecular formula C44H41F3N24O and a molecular weight of 978.97 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID161070307
Molecular FormulaC44H41F3N24O
Molecular Weight978.97 g/mol
Exact Mass978.38
IUPAC NameN-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCc1cc(CNc2ncnc3nc[nH]c23)on1.FC(F)(F)c1cccc(CCNc2ncnc3nc[nH]c23)c1.c1c[nH]c(CNc2ncnc3nc[nH]c23)n1.c1cncc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H12F3N5.C11H10N6.C10H10N6O.C9H9N7/c15-14(16,17)10-3-1-2-9(6-10)4-5-18-12-11-13(20-7-19-11)22-8-21-12;1-2-8(4-12-3-1)5-13-10-9-11(15-6-14-9)17-7-16-10;1-6-2-7(17-16-6)3-11-9-8-10(13-4-12-8)15-5-14-9;1-2-11-6(10-1)3-12-8-7-9(14-4-13-7)16-5-15-8/h1-3,6-8H,4-5H2,(H2,18,19,20,21,22);1-4,6-7H,5H2,(H2,13,14,15,16,17);2,4-5H,3H2,1H3,(H2,11,12,13,14,15);1-2,4-5H,3H2,(H,10,11)(H2,12,13,14,15,16)
InChIKeyUEOKNLFPCJBSHZ-UHFFFAOYSA-N
XLogP6.34
TPSA333.56 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.97
LogP ≤ 56.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126596028
6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
CID 137223727
5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 157319253
(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide;2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
CID 157450931
CID 158153495
CID 158153495
N-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide)
CID 158253336
N-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide);(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 158651819
(2S)-N-[6-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;N-[4-ethyl-6-(trifluoromethyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2-dihydropyrimidin-5-yl]-1,2-dihydropyrimidin-6-yl]propanamide
CID 159303395
(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide;(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
CID 159679436
N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-5-[(3-methoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;N-(2-methoxyethyl)-2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;4-N-(2-methoxyethyl)-5-[3-(2-propylphenyl)propyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[3-(3-methoxy-4-pyridinyl)propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 160906083
(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 161036088
5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 161227758

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine (CID 161070307) is N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine is Cc1cc(CNc2ncnc3nc[nH]c23)on1.FC(F)(F)c1cccc(CCNc2ncnc3nc[nH]c23)c1.c1c[nH]c(CNc2ncnc3nc[nH]c23)n1.c1cncc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is UEOKNLFPCJBSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5.C11H10N6.C10H10N6O.C9H9N7/c15-14(16,17)10-3-1-2-9(6-10)4-5-18-12-11-13(20-7-19-11)22-8-21-12;1-2-8(4-12-3-1)5-13-10-9-11(15-6-14-9)17-7-16-10;1-6-2-7(17-16-6)3-11-9-8-10(13-4-12-8)15-5-14-9;1-2-11-6(10-1)3-12-8-7-9(14-4-13-7)16-5-15-8/h1-3,6-8H,4-5H2,(H2,18,19,20,21,22);1-4,6-7H,5H2,(H2,13,14,15,16,17);2,4-5H,3H2,1H3,(H2,11,12,13,14,15);1-2,4-5H,3H2,(H,10,11)(H2,12,13,14,15,16).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 978.97 g/mol, XLogP of 6.34, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-7H-purin-6-amine;N-[(3-methyl-1,2-oxazol-5-yl)methyl]-7H-purin-6-amine;N-(pyridin-3-ylmethyl)-7H-purin-6-amine;N-[2-[3-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 161070307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).