5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one

C24H19F4N7O2 — CID 86272387

IUPAC5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C24H19F4N7O2/c1-2-16(33-21-19-20(30-11-29-19)31-12-32-21)22-34-17-8-4-7-15(25)18(17)23(36)35(22)13-5-3-6-14(9-13)37-10-24(26,27)28/h3-9,11-12,16H,2,10H2,1H3,(H2,29,30,31,32,33)/t16-/m0/s1
InChIKeyYUPKICYLSCRYAI-INIZCTEOSA-N
MW513.46 g/mol
LogP4.70
Rot. Bonds7

About 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one

5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one (PubChem CID 86272387) has the molecular formula C24H19F4N7O2 and a molecular weight of 513.46 g/mol. Its IUPAC name is 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
PubChem CID86272387
Molecular FormulaC24H19F4N7O2
Molecular Weight513.46 g/mol
Exact Mass513.15
IUPAC Name5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C24H19F4N7O2/c1-2-16(33-21-19-20(30-11-29-19)31-12-32-21)22-34-17-8-4-7-15(25)18(17)23(36)35(22)13-5-3-6-14(9-13)37-10-24(26,27)28/h3-9,11-12,16H,2,10H2,1H3,(H2,29,30,31,32,33)/t16-/m0/s1
InChIKeyYUPKICYLSCRYAI-INIZCTEOSA-N
XLogP4.70
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one (CID 86272387) is 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The InChIKey is YUPKICYLSCRYAI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19F4N7O2/c1-2-16(33-21-19-20(30-11-29-19)31-12-32-21)22-34-17-8-4-7-15(25)18(17)23(36)35(22)13-5-3-6-14(9-13)37-10-24(26,27)28/h3-9,11-12,16H,2,10H2,1H3,(H2,29,30,31,32,33)/t16-/m0/s1.
What are the key properties of 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one has a molecular weight of 513.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 86272387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).