N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide

C17H17FN6O3 — CID 167039880

IUPACN-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCNC=O)OCO2
InChIInChI=1S/C17H17FN6O3/c1-9-4-11-12(27-8-26-11)5-10(9)6-13-21-14-15(19)22-17(18)23-16(14)24(13)3-2-20-7-25/h4-5,7H,2-3,6,8H2,1H3,(H,20,25)(H2,19,22,23)
InChIKeyABAQZSKCMOBBPW-UHFFFAOYSA-N
MW372.36 g/mol
LogP0.92
Rot. Bonds6

About N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide

N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide (PubChem CID 167039880) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
PubChem CID167039880
Molecular FormulaC17H17FN6O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC NameN-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCNC=O)OCO2
InChIInChI=1S/C17H17FN6O3/c1-9-4-11-12(27-8-26-11)5-10(9)6-13-21-14-15(19)22-17(18)23-16(14)24(13)3-2-20-7-25/h4-5,7H,2-3,6,8H2,1H3,(H,20,25)(H2,19,22,23)
InChIKeyABAQZSKCMOBBPW-UHFFFAOYSA-N
XLogP0.92
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide with MolForge

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Related Compounds

ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 145160011
3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide
CID 167039877
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
CID 71230115
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
CID 90085117
N-[2-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]acetamide
CID 167039705
8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine
CID 122667997
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 90072716
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 90364135
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 146676687
N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 90073087
N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide
CID 167039574
N-[2-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 167039697

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide?
The IUPAC name of N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide (CID 167039880) is N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide?
The canonical SMILES for N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCNC=O)OCO2.
What is the InChIKey of N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide?
The InChIKey is ABAQZSKCMOBBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3/c1-9-4-11-12(27-8-26-11)5-10(9)6-13-21-14-15(19)22-17(18)23-16(14)24(13)3-2-20-7-25/h4-5,7H,2-3,6,8H2,1H3,(H,20,25)(H2,19,22,23).
What are the key properties of N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide?
N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide has a molecular weight of 372.36 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide is sourced from PubChem (CID 167039880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).