1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one

C21H19ClF2N4O2S — CID 135567330

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClF2N4O2S/c22-13-10-12-20(19(24)17(13)18-14(23)2-1-3-15(18)29)25-11-26-21(12)28-7-5-27(6-8-28)16(30)4-9-31/h1-3,10-11,29,31H,4-9H2
InChIKeyHCJXAMFUTVQOJP-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.90
Rot. Bonds4

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 135567330) has the molecular formula C21H19ClF2N4O2S and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
PubChem CID135567330
Molecular FormulaC21H19ClF2N4O2S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClF2N4O2S/c22-13-10-12-20(19(24)17(13)18-14(23)2-1-3-15(18)29)25-11-26-21(12)28-7-5-27(6-8-28)16(30)4-9-31/h1-3,10-11,29,31H,4-9H2
InChIKeyHCJXAMFUTVQOJP-UHFFFAOYSA-N
XLogP3.90
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one (CID 135567330) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one is O=C(CCS)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is HCJXAMFUTVQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2S/c22-13-10-12-20(19(24)17(13)18-14(23)2-1-3-15(18)29)25-11-26-21(12)28-7-5-27(6-8-28)16(30)4-9-31/h1-3,10-11,29,31H,4-9H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 464.93 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 135567330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).