9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine

C22H23FN6O2 — CID 121353257

IUPAC9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNCC1CC1)OCO2
InChIInChI=1S/C22H23FN6O2/c1-2-14-8-16-17(31-12-30-16)9-15(14)10-18-26-19-20(24)27-22(23)28-21(19)29(18)7-3-6-25-11-13-4-5-13/h1,8-9,13,25H,3-7,10-12H2,(H2,24,27,28)
InChIKeyYMJGOUVNVJXCJX-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.24
Rot. Bonds8

About 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine

9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine (PubChem CID 121353257) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine.

Molecular Properties

Compound Name9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine
PubChem CID121353257
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine
SMILESC#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNCC1CC1)OCO2
InChIInChI=1S/C22H23FN6O2/c1-2-14-8-16-17(31-12-30-16)9-15(14)10-18-26-19-20(24)27-22(23)28-21(19)29(18)7-3-6-25-11-13-4-5-13/h1,8-9,13,25H,3-7,10-12H2,(H2,24,27,28)
InChIKeyYMJGOUVNVJXCJX-UHFFFAOYSA-N
XLogP2.24
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide
CID 87274723
ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 145160011
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 146676687
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
9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 86713738
6-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)methyl]-2-fluoropurin-9-yl]hexanamide
CID 87274695
N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
CID 90072711
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 90072716
N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]cyclopropanesulfonamide
CID 90073087
N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
CID 167039880
9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353220

Frequently Asked Questions

What is the IUPAC name of 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine?
The IUPAC name of 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine (CID 121353257) is 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine.
What is the SMILES notation for 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine?
The canonical SMILES for 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine is C#Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNCC1CC1)OCO2.
What is the InChIKey of 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine?
The InChIKey is YMJGOUVNVJXCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-2-14-8-16-17(31-12-30-16)9-15(14)10-18-26-19-20(24)27-22(23)28-21(19)29(18)7-3-6-25-11-13-4-5-13/h1,8-9,13,25H,3-7,10-12H2,(H2,24,27,28).
What are the key properties of 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine?
9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine has a molecular weight of 422.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine is sourced from PubChem (CID 121353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).