ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline

C18H23FN6 — CID 143922892

IUPACethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
SMILESCC.Fc1cccc(NCC2CCCN2c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C16H17FN6.C2H6/c17-11-3-1-4-12(7-11)18-8-13-5-2-6-23(13)16-14-15(20-9-19-14)21-10-22-16;1-2/h1,3-4,7,9-10,13,18H,2,5-6,8H2,(H,19,20,21,22);1-2H3
InChIKeyKYPFIYAQWSHTCO-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.60
Rot. Bonds4

About ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline

ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline (PubChem CID 143922892) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline.

Molecular Properties

Compound Nameethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
PubChem CID143922892
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Nameethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
SMILESCC.Fc1cccc(NCC2CCCN2c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C16H17FN6.C2H6/c17-11-3-1-4-12(7-11)18-8-13-5-2-6-23(13)16-14-15(20-9-19-14)21-10-22-16;1-2/h1,3-4,7,9-10,13,18H,2,5-6,8H2,(H,19,20,21,22);1-2H3
InChIKeyKYPFIYAQWSHTCO-UHFFFAOYSA-N
XLogP3.60
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
(3R)-N-(3-fluorophenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921094
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 67314760
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
6-(2-phenylpyrrolidin-1-yl)-7H-purine
CID 172882054
6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline
CID 135284983
3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline
CID 175807717

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
The IUPAC name of ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline (CID 143922892) is ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline.
What is the SMILES notation for ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
The canonical SMILES for ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline is CC.Fc1cccc(NCC2CCCN2c2ncnc3nc[nH]c23)c1.
What is the InChIKey of ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
The InChIKey is KYPFIYAQWSHTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6.C2H6/c17-11-3-1-4-12(7-11)18-8-13-5-2-6-23(13)16-14-15(20-9-19-14)21-10-22-16;1-2/h1,3-4,7,9-10,13,18H,2,5-6,8H2,(H,19,20,21,22);1-2H3.
What are the key properties of ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline has a molecular weight of 342.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline is sourced from PubChem (CID 143922892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).