3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one

C23H18FN5O2 — CID 86291103

IUPAC3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyHDXDQPRPFRKGKZ-INIZCTEOSA-N
MW415.43 g/mol
LogP4.83
Rot. Bonds5

About 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one

3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one (PubChem CID 86291103) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one
PubChem CID86291103
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyHDXDQPRPFRKGKZ-INIZCTEOSA-N
XLogP4.83
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(6-Aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 53234922
2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide
CID 132503236
2-[8-(hydroxyamino)-8-oxooctoxy]-N-(7H-purin-6-yl)benzamide
CID 137648883
2-[6-(hydroxyamino)-6-oxohexoxy]-N-(7H-purin-6-yl)benzamide
CID 137639600
2-pentoxy-N-(7H-purin-6-yl)benzamide
CID 137643978
N-[6-[(2,4-difluorophenyl)methylamino]-7H-purin-2-yl]-2-methoxybenzamide
CID 155530422
2-methoxy-N-[6-[(4-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155535647
2-methoxy-N-[6-[(3-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155538104
2-methoxy-N-[6-[(2-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155545443
2-methoxy-N-[6-[(2-methoxyphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155548984
N-[6-(benzylamino)-7H-purin-2-yl]-2-methoxybenzamide
CID 155553202
2-methoxy-N-[6-[(3-methoxyphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155559738

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one?
The IUPAC name of 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one (CID 86291103) is 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one?
The InChIKey is HDXDQPRPFRKGKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one?
3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one has a molecular weight of 415.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one is sourced from PubChem (CID 86291103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).