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

C23H19BrFN5O2 — CID 168966366

IUPAC3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide
SMILESBr.CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C23H18FN5O2.BrH/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);1H/t16-;/m0./s1
InChIKeyUTGRZAKIQRRILX-NTISSMGPSA-N
MW496.34 g/mol
LogP5.41
Rot. Bonds5

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

3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide (PubChem CID 168966366) has the molecular formula C23H19BrFN5O2 and a molecular weight of 496.34 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide
PubChem CID168966366
Molecular FormulaC23H19BrFN5O2
Molecular Weight496.34 g/mol
Exact Mass495.07
IUPAC Name3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide
SMILESBr.CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C23H18FN5O2.BrH/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);1H/t16-;/m0./s1
InChIKeyUTGRZAKIQRRILX-NTISSMGPSA-N
XLogP5.41
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 53235314
3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 66579107
4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one
CID 118131345
6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one
CID 58269314
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145
5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 89154248
7-fluoro-2-(2-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 144835336
N-[2-[5-ethyl-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 87328911
2-(3,5-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044235
2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501889
2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043775
8-chloro-2-(2,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043754

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide?
The IUPAC name of 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide (CID 168966366) is 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide?
The canonical SMILES for 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide is Br.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;hydrobromide?
The InChIKey is UTGRZAKIQRRILX-NTISSMGPSA-N. The full InChI is InChI=1S/C23H18FN5O2.BrH/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);1H/t16-;/m0./s1.
What are the key properties of 3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide?
3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide has a molecular weight of 496.34 g/mol, XLogP of 5.41, 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;hydrobromide is sourced from PubChem (CID 168966366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).