ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C22H31FN6O2 — CID 145160011

IUPACethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC.Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C20H25FN6O2.C2H6/c1-11(2)23-5-4-6-27-16(24-17-18(22)25-20(21)26-19(17)27)9-13-8-15-14(7-12(13)3)28-10-29-15;1-2/h7-8,11,23H,4-6,9-10H2,1-3H3,(H2,22,25,26);1-2H3
InChIKeyXPHCCENYLZQJKZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.59
Rot. Bonds7

About ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 145160011) has the molecular formula C22H31FN6O2 and a molecular weight of 430.53 g/mol. Its IUPAC name is ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Nameethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID145160011
Molecular FormulaC22H31FN6O2
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Nameethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC.Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C20H25FN6O2.C2H6/c1-11(2)23-5-4-6-27-16(24-17-18(22)25-20(21)26-19(17)27)9-13-8-15-14(7-12(13)3)28-10-29-15;1-2/h7-8,11,23H,4-6,9-10H2,1-3H3,(H2,22,25,26);1-2H3
InChIKeyXPHCCENYLZQJKZ-UHFFFAOYSA-N
XLogP3.59
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
CID 167039880
2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 126656104
3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide
CID 167039877
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
CID 90085117
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 90364135
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-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 86713738
3-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropane-1-sulfonamide
CID 167039942
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine
CID 59708820
2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide
CID 167039631
N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide
CID 167039574

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 145160011) is ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC.Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2.
What is the InChIKey of ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is XPHCCENYLZQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2.C2H6/c1-11(2)23-5-4-6-27-16(24-17-18(22)25-20(21)26-19(17)27)9-13-8-15-14(7-12(13)3)28-10-29-15;1-2/h7-8,11,23H,4-6,9-10H2,1-3H3,(H2,22,25,26);1-2H3.
What are the key properties of ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 430.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 145160011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).